The UK Catalysis Hub

Lead Research Organisation: University College London
Department Name: Chemistry

Abstract

Catalysis is a core area of science that lies at the heart of the chemicals industry - an immensely successful and important part of the overall UK economy, where in recent years the UK output has totaled over £50B and is ranked 7th in the world. This position is being maintained in the face of immense competition worldwide. For the UK to sustain its leading position it is essential that innovation in research is maintained, which can be achieved through bringing together the internationally leading academic activity that exists in the UK in this key area of contemporary science. We therefore, aim to create a coordinated UK programme for Catalysis, with a hub in the Research Complex at Harwell, which will help to keep the UK at the forefront of this crucial scientific and technological sector. The location of the hub at Harwell will allow us to interact closely with both central facilities, to whose development the project will contribute, and with the broader scientific community on the Harwell/RAL Campus. The major developments in the in situ characterisation of catalytic materials that have taken place in the recent years have been of immense importance in addressing the complex scientific problems posed by catalytic science. The component of the programme based at the hub will focus on catalyst design and will develop state-of-the art in situ facilities that will be used for experiments to be conducted at the Diamond, Synchrotron Radiation, ISIS Neutron Scattering and Central Laser Facilities. Such experiments will allow us to probe the structure and evolution of catalysts at the molecular level during their operation; but their effectiveness will require integration with a wide ranging modeling programme which will explore and predict catalytic systems and performance across the relevant length and time scles form the nanao - to the macro-level.

The hub will couple with an extensive programme of applications, which will be distributed amongst the extensive rage of collaborating institutions and will be built round the following central themes in contemporary catalytic science:

* Catalysis Design
* Catalysis for Energy
* Chemical Transformations
* Environmental Catalysis

By coordinating the expertise of the collaborative groups, in novel areas of catalytic science with a strong focal point in the Harwell/RAL campus, we will provide a platform for new initiatives that will provide a hub for UK catalysis research and will give substantial added value to the existing investment in catalytic science. Moreover by working together, the UK scientific team will be able take centre stage and lead the world in this crucial field.
The impact of the Centre will be further promoted by a vigorous and effective dissemination strategy which will develop strong interactions with a wide range of academic and industrial groups and with the broader scientific community.

Planned Impact

The establishment of the proposed coordinated UK programme in catalytic science with a physical hub in the Research Complex at Harwell will have wide ranging benefits and impact on the academic community and on industrial and manufacturing sectors in the UK; it will also have broader economic, environmental and social impact.

The chemical sector is a major component of UK industry, and includes global players such as GSK, Astra Zeneca, Pfizer, Johnson Matthey, BP and Unilever. Catalysis is at the heart of these industries and the underpinning fundamental science developed by the Centre will be of key importance in the development of future technologies.
The impact on the academic community will be broad. The coordinated programme will promote further collaborations between leading groups in catalytic science, but will also have impact on other disciplines including biosciences, materials and computational science. By contributing to facilities development, the project will also benefit the broader user community.

Societal impact will follow from advances enabled by the research in sustainable manufacturing, leading to greener and cleaner processes and products with reduced environmental impact. Contributions will also be made to the provision of sustainable energy and reductions in energy demands of manufacturing sectors. Additional societal impact will follow from the role of the fundamental research undertaken by the Centre in assisting the development of advanced routes to new pharmaceutical products.

The UK economy will benefit from the role of the Centre in assisting innovation in catalysis manufacture. The large and successful chemical sector, including over 3200 companies and a dynamic SME component, faces intense international competition. The collaborations and interactions both within the Centre and between the Centre and Industry will promote economic impact, which will extend beyond the chemical sector to industries that rely on advances in materials and processes, including automotive, aerospace and electronics sectors.

Knowledge exchange will be vigorously promoted by the programme through greater integration between the participating research groups and their extensive networks of collaborations and with scientists and facilities on the Harwell/RAL campus. This exchange will lead to scientific advances not only in the development of state-of-the-art equipment but also in sustainable chemical processes.

The impact on recruitment will be substantial by the provision of trained research workers whose skills will be necessary for R&D programmes required for market innovation to occur.

The management and dissemination plans are designed to maximise impact. The Management Board at the hub will monitor and advise on impact, while the annual dissemination conference will be aimed at the key beneficiaries.
The collaborating team has wide ranging experience in the dissemination of their science and the promotion of its impact to a wide range of stakeholders.

Publications

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Abdalla JA (2015) Cooperative bond activation and catalytic reduction of carbon dioxide at a group 13 metal center. in Angewandte Chemie (International ed. in English)

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Adedigba A (2017) On the synthesis and performance of hierarchical nanoporous TS-1 catalysts in Microporous and Mesoporous Materials

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Bahruji H (2018) Hydrogenation of CO 2 to Dimethyl Ether over Brønsted Acidic PdZn Catalysts in Industrial & Engineering Chemistry Research

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Bahruji H (2016) Pd/ZnO catalysts for direct CO 2 hydrogenation to methanol in Journal of Catalysis

 
Description Catalysis is a core area of current science, engineering and technology that has substantial economic and societal impact, underpinning £50 billion of products annually in UK manufacturing industry. Although rooted in chemistry and chemical engineering, catalytic science is now strongly multidisciplinary drawing strongly from materials and bio-sciences Two further developments should be noted. The first is the establishment of a PhD programme in the Centre which will have six students based full time in the RCaH as from October 2013. The second is the success of Andy Beale in winning an EPSRC early career fellowship based in the centre and with additional RA funding. Both developments add to the vibrancy and diversity of the programme.The aim of the Catalyst By Design (Design) theme is to develop Fundamental knowledge of structure and mechanism promoting innovation. This theme focusses on i) Computational Modelling. ii) Use of cutting edge Facilities including synchrotrons such as Diamond Light source, neutron sources including ISIS and Laser facilities and iii)Multi scale and multi-technique approach: from nano- to macro. this theme will be primarily hosted at the RCaH hub and will interact with all other themes.Catalysis is a core area of current science, engineering and technology that has substantial economic and societal impact, underpinning £50 billion of products annually in UK manufacturing industry. Although rooted in chemistry and chemical engineering, catalytic science is now strongly multidisciplinary drawing strongly from materials and bio-sciences Two further developments should be noted. The first is the establishment of a PhD programme in the Centre which will have six students based full time in the RCaH as from October 2013. The second is the success of Andy Beale in winning an EPSRC early career fellowship based in the centre and with additional RA funding. Both developments add to the vibrancy and diversity of the programme.The aim of the Catalyst By Design (Design) theme is to develop Fundamental knowledge of structure and mechanism promoting innovation. This theme focusses on i) Computational Modelling. ii) Use of cutting edge Facilities including synchrotrons such as Diamond Light source, neutron sources including ISIS and Laser facilities and iii)Multi scale and multi-technique approach: from nano- to macro. this theme will be primarily hosted at the RCaH hub and will interact with all other themes.
The UK Catalysis Hub has organised a series of events over the past year to engage community together including biannual conferences. The Catalysis Hub winter conference focuses on the community and has talks from leading academics and industrialists from the UK and international community. The summer conference focusses on showcasing work happening on the UK Catalysis Hub project with talks from PIs and especially the Hub research associates. Both conferences include a poster session and conference dinner to encourage networking and dissemination. In addition to the internal conferences the Hub organised the Inaugural UK Combined catalysis conference held in January 2014 in Loughborough and attracting over 200 attendees. This was the first event of its time to bring together several smaller conferences and societies in the Catalysis Hub field including Applied Catalysis Group, SURCAT, and Dalton groups. The Hub was also led a RS discussion "Catalysis improving society" and Satellite meeting entitled "Catalysis making the world a better place". The UK Catalysis Hub has now been running for over two years. Initial exemplar projects that started at the beginning of the Hub scientific program are drawing to a close and being replaced by projects funded in the new call. As the initial projects draw to a close, continue within the Hub and continue with funding from other sources and the new projects start the scientific program within the hub continues to strengthen and grow, The Ethos and mission to establish a world-leading, comprehensive and coordinated programme of catalytic science in the UK was central to the selection of New projects and the Underwent a rigorous prioritisation process through the expertise of the steering group and a number of other industrial and academic experts (see pg 20 for more information on the new Projects) . The research within the Hub has lead to a number of publications (see appendix 4 Page 32) for a full list of publications arising) with a many more in the process of being submitted as projects move over. The aim of the Catalyst By Design (Design) theme is to develop Fundamental knowledge of structure and mechanism promoting innovation. Development and interrogation of Cu/Fe-based small-pore zeolites for deNOx using NH3-SCR
Fig 1: a) Demodulated Xanes spectra, b) demodulated
DRIFTs data showing a region corresponding to [Cu-OH]+
Part of the ambiguity in the mechanistic details for NH3-SCR
arises from the difficulty / inability to define idealised
reference spectra for short lived or low concentration
species. Modulation excitation spectroscopy (MES) offers
a potential technique to probe these species through the
ability to remove the signal which relates to parts of the
catalyst that do not change through-out the experiment.
Modulation studies performed on SSZ-13 for NH3-deNOx,
data obtained for both DRIFTS and XAS spectroscopies.
These studies have revealed transient species for which
previously there has been no spectroscopic evidence,
these support the potential mechanism recently reported
by Janssens et al. (ACS. Catal., 2015, 5, 2832-2845) An
operando XAS study of gas hourly space velocity reveals
that NH3 oxidation may be responsible for stable Cu(I)
species observed under SCR conditions, these stable
species are located in the 8 ring sites of the SSZ-13
Our results highlight the importance of performing both spectroscopic and diffraction studies on catalytic materials as
it was only through understanding previously gained into the migration behaviour of the Cu ions in Cu-SSZ-13-a and
Cu-SSZ-13-b that the results obtained could be rationalised
Fig.1 Microreactor chips (reaction channel
side) before and after modification. The
numbers are thermocouple positions and
the arrows indicate flow direction
Multiplexed Integrated Microreactor for in situ Reactive Characterization of Catalysts
Microreactor cells with silicon and glass structure for the purpose of in
situ catalyst characterisation by using simultaneously two spectroscopic
techniques (EXAFS and DRIFTS) were designed, fabricated and
improved. Ex situ EXAFS test demonstrated that EXAFS spectra
acquired from the microreactor cell with reasonable quality, but the
developed microreactor cell need to be validated with in situ tests. A
catalyst (2%Pd/Al2O3) prepared in Cardiff was tested for methane and
propene oxidation showing good activity and will be used as a model
catalyst for validation of microreactor cells.
Further Developments in Advanced In Situ and Operando Spectroscopy
Using a SpaciFB-XAFS operando reactor, which provides spatially resolved information on catalyst structure and
the reaction profile, the influence of hydrogen on the structure of Pd nanoparticles (NPs) during CO oxidation was
established. Elsewhere, the first ever operando XAFS study of catalysis promoted by non-thermal plasma (NTP) was
performed. The study on methane oxidation showed that the promotional effect of the NTP was linked to a localised
heating of the Pd NPs, which was greater than the macroscopic heating caused by NTPs.
16
Design of the next generation of high performance catalysts for light alkane dehydrogenation
The design of new catalyst materials for the dehydrogenation of light alkanes is progressing well. Within the last
period, a method for the incorporation of Pt nanoparticles into high-silica zeolites has been developed, enabling the
preparation of materials with enhanced stability towards sintering. In situ XAFS measurements evidence that Pt
nanoparticles supported on highly defective, pure siliceous zeolites remain well dispersed upon successive reduction,
propane exposure and regeneration cycles, with no significant sintering being observed and in contrast to previous
studies using Pt/Al2O3. The results obtained demonstrate that metal species can be effectively stabilised on highly
defective, pure siliceous materials following the method here developed.
Preliminary catalytic tests at 600oC show variable performance; although a stable level of propane conversion has
been observed in all tests, selectivity towards propylene has been varied with propane cracking/hydrogenolysis
products dominating in some circumstances (screening of reaction conditions, i.e. reaction temperature, is currently
being performed to understand if this is affected by temperature). Importantly, the amount of coke deposited is much
less significant than on Pt/Al2O3 and Pt/ZSM-5 catalysts, evidencing that coke formation can be effectively mitigated
on these materials.
Catalytic properties of nanoparticles on oxide surface in gas and solvent phase.
Figure 1. (a) Electron spin density for
the system of an Au atom adsorbed on
top of an O-vacancy (shown as a black
transparent box), partial density of states
In the past few months we have been focusing on understanding the electronic
properties of the adsorbed Au adatom on the CeO2(110) surface and at an
O-vacancy on the surface with and without the presence of solvent molecules,
which is then extended to the electronic structure of Au4 clusters adsorbed on
the CeO2(110) surface with O-vacancy. Currently, we are also preparing a
manuscript for its submission by the mid of December to the Faraday Discussion.
Our calculation shows that for the adsorption energy of an Au atom on top of an
O-vacancy is -1.985 eV, which is lower than the adsorption of an Au atom on the
various other sites of a pristine CeO2(110) surface. From this we conclude that
the adsorption of Au on top of an O-vacancy is more stable.
Analysis of electron density shows that only one Ce atom is reduced close to
the O-vacancy (Figure ). we have systematically increased the number of water
molecules i.e., two, four and six water molecules and have studied their local
electronic properties with and without dispersion corrections.

The design theme is based at the Research complex at Harwell. Initial projects were focused on i) Computational Modelling ii) Facilities (synchrotron, neutron and laser)iii)Multi scale and multi-technique approach: from nano- to macro. Seven projects were funded in the new call including a con funded project with energy and a con funded project with transformations. New projects are focused on i) Computational Modelling ii) Facilities (synchrotron, neutron and laser) and fundamental understanding of reactions including iii) DeNox iv) spatial control of nanoparticle pairs v) new catalysts such as protein metalloclusters

The Design theme of the UK Catalysis has undertaken a wide range of fundamental projects related to the understanding of catalytic processes,design of better catalysts and in particular developing the use of large facilities such as Diamond light source and ISIS Neutron and muon source for Catalysis Research. All the projects have involved teams from multiple institutions and disciplines bringing together expertise from around the UK and internationally which is core to the Hub ethos and one of the strengths of the funding mechanism from the Hub grant. Highlights of some of the projects are described:
Technical developments for Probing the Nature of the Active Site and Catalytic Mechanisms
The uses of in situ and operando spectroscopic methods are important for investigating and developing improved catalyst materials. This project aimed to develop a combined XAFS/DRIFTS system where the local structure and oxidation state information provided by X-ray Absorption fine structure (XAFS) and surface sensitive information obtained from FTIR. This powerful combination of techniques has been demonstrated by the study of the restructuring of a bimetallic AuPd/Al2O3 catalyst during CO oxidation the structural chaged affect the activity and are shown in the Figure. This powerful combination of techniques is now available for use by the wider UK Catalysis Hub network, and has already been used by several groups to study a variety of catalytic systems.
Further Developments in Advanced In Situ and Operando Spectroscopy
This project is aimed at the developments of spatially resolved XAFS techniques for gas phase investigation as well as high temperature/pressure batch reactor that allows for operando XAFS investigations. The technique (SpaciFB, Figure 1) has already undergone three phases of testing. 1) investigation of the hydrogen effect promotion of the CO oxidation. 2) The first ever operando structure-activity investigations of Non-Thermal Plasma enhanced catalysts. 3) The spatially resolved investigation of kinetic oscillations during CO oxidation. The results of phase 1 & 2 are being summarized in two high impact publications (preparation).
Developments in neutron scattering to characterise adsorbed species
The aim of the project was to characterise molecular adsorbates on high surface area metals using diffraction to probe the short-range order using pair distribution functions. Three systems were investigated, Pd/H2, Ni/benzene and Cu/Formic acid. Looking at the Cu-formate system, it was expected that it would form adsorbed formate on the copper surface, but further reaction appeared to give a bulk copper formate phase, which was refined in collaboration with modellers in the Hub. The nickel/benzene system has not yet been resolved. Modelling of the system is ongoing. The relationship between ISIS and the hub has led to fruitful collaborations beyond the initial project, with many successful beamtime applications and development of new users within ISIS. Many publications not directly associated with the project have resulted, including the publication of the special PCCP edition.
Reaction Pathways in Alcohol to Hydrocarbon Conversion: A Multi-technique Approach
This project is jointly funded by the themes of Design and Energy, and in collaboration between academia and industry. The project aims to investigate the hydrocarbon species formed in zeolite catalysts during the conversion of alcohols to hydrocarbons, by examining catalyst samples removed from a working reactor at various stages during the catalyst lifetime. Inelastic neutron scattering gives a vibrational spectrum of the hydrocarbon species over the full frequency range, complemented by EPR spectroscopy which detects radical species formed in the working catalysts. ("An Assessment of Hydrocarbon Species in the Methanol to Hydrocarbon Reaction over ZSM-5", Suwardiyanto, R.F.Howe, E.K.Gibson, C.R.A.Catlow, J.McGregor, P.Collier, S.F.Parker, D.Lennon, Faraday Discussions of the Chemical Society, in press).
Microporous and Hierarchical Architectures with Multifunctional Active Sites
The main objectives of this exemplar project were to design monometallic and bimetallic active sites within microporous and hierarchical aluminophosphate (AlPO) architectures. Co(II) and Sn(IV) ions were implanted the framework. The local structure of the Sn and Co sites was probed using x-ray absorption spectroscopy (XANES and EXAFS) and this revealed multiple Sn environments that could be exploited for a range of catalytic applications. DRIFTS measurements identified the relative fractions of Lewis and Brønsted. It was found that Sn(IV) species were predominantly located in tetrahedral framework positions and served as the loci for the generation of strong Lewis acid sites. The incorporation of tetrahedral Co(II) sites, adjacent to the Sn(IV) sites, modulated the acidity of the bimetallic catalyst, which had a direct implication in the resulting catalytic performance. aaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaa

Development and interrogation of Cu/Fe-based small-pore zeolites for deNOx using NH3-SCR
This project seeks to understand the various catalytic roles that Fe and Cu species located in zeolite materials such as SSZ-13 have in the selective catalytic reduction (SCR) of NOx using sacrificial NH3. The project makes use of the consortia expertise in the preparation of zeolite materials (St. Andrews, Johnson Matthey Plc), the characterisation (UCL, PSI (Switzerland) and testing (UCL, Johnson Matthey Plc). Initial results have shed light on the significance of Cu-OH species in the catalytic reduction cycle and the role of CuOx species in NOx oxidation.

Hierarchically Structured Porous Catalysts
Modelling techniques were used to investigate the design Hierarchically Structured Porous Catalysts of with Superior Performance due to Nano-confinement and Multiscale Optimisation of the Pore space. Statistical mechanical simulations were carried out to evaluate the effect of grain boundaries in crystals on diffusion of gases that adsorb from a pore bordering such a crystal; a pore cut in a quartz crystal, and filled with CO2 vapour was used as a first step towards studying similar effects in zeolites. It was found that molecules tend to accumulate along corners, with longer residence times than along the walls, and similarly slower diffusion along the corners than along the walls.

Spatially controlled nanoparticle pairs to probe surface species diffusion in heterogeneous catalysis

Surface diffusion and migration of reacting and intermediate species is often overlooked/ignored and is difficult to probe in catalysis. However, in catalysts that contain sites with different activities, diffusion processes will likely be highly important in determining catalytic behavior. We are tackling this problem by preparing novel spatially controlled nanoparticle pair catalysts. The control of the diffusion length on the catalyst surface achieved by the preparation of these spatially controlled nanoparticle pair catalysts opens the door on a range of exciting new studies into surface diffusion phenomena. In particular, we intend to use them to study the impact of the separation distance on activity and selectivity initially in simple reactions such as total oxidation of ethylene.
Multiscale modelling of catalytic pathways and kinetics
In this project, we are investigating the mechanism of the water gas shift reaction (WGSR), on Pd surfaces. We thus employ density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to propose a probable mechanism. DFT calculations have yielded the adsorption energies of reactants, intermediates and products, whereas the climbing-image nudged elastic band (CI-NEB) method has been used to find out the minimum energy path for the steps of all relevant pathways. Vibrational frequency analyses are carried out to verify the transition states. The DFT derived energies and frequencies are further used as an input for graph theoretical KMC approach to determine the rate constants and perform simulations of the overall reaction mechanism. Our analysis so far indicates that the WGSR proceeds by splitting of water followed by an interaction of CO with adsorbed atomic O-species and the formation of a formate species leading to the evolution of CO2 and H2 gas.
Electronic Properties and Reactivity of Nanoparticles on Oxide Surfaces
The current project aims to clarify structure-property relationships in nanoparticles and their interactions with oxide surfaces such as ceria to design efficient catalysts and to directly relate theoretical findings with those of experimental studies. So far, we have investigated the interaction between gold atoms with pristine ceria as well as on surfaces with oxygen vacancies in great detail. Based on these findings we are now performing rigorous quantum chemical calculations to develop a deeper understanding of how gold nanoparticles interact with the preferred surface facets of ceria, which we believe will provide fundamental understanding at the molecular level to design novel ceria supported gold based catalyst for a range of oxidation processes.
Catalyst Design - Spatially controlled nanoparticle pairs to probe surface species diffusion in heterogeneous catalysis
In this project, we prepared Au-Pt specially controlled nanoparticle pairs to study surface diffusion phenomena in
heterogeneous catalysis. Prior to synthesis of Au-Pt pairs, individual Au and Pt nanoparticles were prepared with both
controlled size and appropriate capping agents to enable subsequent coupling. Nanoparticle pair synthesis using the
proposed coupling concept with two methods has been demonstrated successfully on a small scale. Some progress
towards scalable synthesis of sufficient material for catalytic reaction testing has been made. CO reaction rate
measurements were made at Newcastle on the nanoparticle catalysts and provide an initial set of results showing the concept and stability range of the materials (in conjunction with appropriate microscopy work). This underpins future
development of this line of investigation (the intended outcome of this proof of principle project). The figure shows
examples of pairing Pt-Au (different sizes) and Pt-Pt (same size).
Exploitation Route The Design theme of the Catalysis hub is accessing fundamental techniques, modelling and catalyst design that are of benefit to the understanding of catalytic Processes .
The research may be taken forward in a number of ways
Techniques and protocols including the combined XAFS/Drifts and XAFS/ Raman systems that have been developed are available to the wider community for probing operando and insitu catalytic reactions. this is of interest to academia and Industry. We have had interest from Industry in developing techniques and data handling for these combined techniques and are collaborating on several industrial CASE awards as a development of this. These techniques are available as a resource for the catalysis community particularly through the programme mode access to B18. Additionally the program is developing techniques for Neutron methods for Catalysis.
Sectors Agriculture, Food and Drink,Chemicals,Education,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology

URL http://www.ukcatalysishub.co.uk
 
Description The UK Catalysis Hub is already producing outputs in key areas of catalytic science including in situ and operando studies, redox catalysis, homogeneous catalysis, polymerization catalysis and photocatalysis and new IP has been created in this initial phase. Research at the Hub is benchmarked internationally via our External Advisory Board and is closely linked with industry via our Industrial Advisory Panel which has over 20 members. These findings have been used to enable new projects that will start in 2015 as part of the UK catalysis Hub Grant. The findings have also be used to create interest and develop collaborations with industry, and to develop new techniques and understanding of catalytic processes that will be fundamental to developing better catalysts and processes The Catalysis Hub was founded with EPSRC funding in 2013 with three main aims: • To establish a world-leading, comprehensive and coordinated programme of catalytic science in the UK. • To develop new knowledge and promote innovation in and translation of catalytic science and technology. • To enable the UK to regain and retain a world leading position in catalysis. The Hub has fully achieved these objectives: it has coordinated and developed the UK Catalysis community; it has established strong and enduring interactions with UK industry; and it is now widely known and recognised internationally. Key to its success has been its inclusivity, its effective management structure (described in more detail in the Annex) and its physical hub, based in the Research Complex (RCaH) on the Harwell campus. Its network of forty-one university groups around the UK now includes the great majority of academic catalytic scientists, while its wide ranging scientific programme is increasingly integrating the different fields within catalytic science. Its physical centre at the Harwell campus has provided a focus for the community and has facilitated the application to catalytic science of the world-class neutron, synchrotron and laser facilities on the campus. Through its scientific programme and its wide ranging and vibrant programme of activities including conferences, specialised workshops and outreach activities, the Hub has energised a broad community of scientists and facilitated wide ranging collaboration through multidisciplinary and multi-institution projects. The scientific program has already had extensive impact including skills development for the research associates in the hub, a large number of publications and many scientific developments including patents. Below are three 'impact highlights' from the UK catalysis Hub Neutrons in Catalysis (Hub Harwell) In association with ISIS the Hub held a workshop on, "Neutron Techniques in Catalysis" in Nov 2014. There were a mix of delegates from industry and academia, with over fifty attendees. This helped to provide training and knowledge transfer to catalytic community who may previously not have used neutrons leading to a range of new users including Johnson Matthey, Academics from Southampton university and UCL. Following this workshop scientists from ISIS, The Catalysis Hub and Johnson Matthey proposed and led a special issue of PCCP edition, "Neutron scattering in catalysis and energy materials" (see Dissemination ) Industrial Importance: Use of Neutrons for catalysis research has led to industrial relevance NOx emissions from the energy and transport sectors represent a major hazard to human health and this has been the focus of significant industrial and academic research. One of the important processes in the armoury available for emissions control from vehicles, large and small, power stations, ships, trains and non-road machinery is the selective catalytic reduction reaction (SCR), in which a reductant such as ammonia, urea or hydrocarbon fuel, is injected into the exhaust to reduce the NO and NO2 (NOx) to harmless nitrogen. The use of urea (which is broken down to NH3 under operating conditions) as a reductant in SCR is a key successful strategy in R&D in diesel emissions control R&D and is already used on modern vehicles, but will become much more prevalent in the near future. The typical catalysts used for urea (and ammonia) SCR include those based on vanadium oxide, iron supported on a zeolite, and copper supported on a zeolite (Cu/zeo). The Cu/zeo materials have proven to be extremely active for SCR, and also demonstrate excellent long term stability, and are therefore often the prime choice for use in the catalytic SCR system. Research projects carried out at Johnson Matthey, as well as elsewhere, have highlighted the excellent performance of small pore zeolites, such as chabazite (CHA) combined with Cu for the SCR reaction. With such small pore systems it is very important to understand not only the intrinsic NH3-NO reaction kinetics and the chemistry of the active sites, but also the diffusion processes that might be important in the design of an optimum SCR catalyst. Presented by Johnson Matthey: 14th International Conference on Applications of Quasielastic Neutron Scattering, 58th September, 2016, Potsdam, Germany (I. Hitchcock, Measuring diffusion of ammonia in zeolite NOx emissions control catalysts).
Sector Chemicals,Education,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Transport
Impact Types Economic

 
Description CASE Award x 3 in association with the Catalysis Hub (Southampton and Glasgow)
Amount £207,000 (GBP)
Organisation Johnson Matthey 
Sector Private
Country United Kingdom
Start 10/2016 
End 09/2020
 
Description EP/M013219/1 Biocatalysis & Biotransformation: A 5th Theme for the National Catalysis Hub
Amount £3,103,987 (GBP)
Funding ID EP/M013219/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 04/2015 
End 03/2020
 
Description Impact Acceleration Fellowships
Amount £142,435 (GBP)
Funding ID EP/M010538/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 07/2014 
End 07/2016
 
Description Industrial CASE Award
Amount £69,524 (GBP)
Organisation Johnson Matthey 
Sector Private
Country United Kingdom
Start 01/2015 
End 01/2018
 
Title XAFS DRIFTS methods 
Description WE have developed a flow system, gas handling and use of a DRIFS spectrometer in combination with XAFS ( at both diamond light source and ESRF) to study insitu and operando catalysis reactions looking at the reaction and structure of the catalysis to increase mechanistic and fundamental understanding of catalytic processes the expertise and equipment through BLock access to B18 on diamond light-source is now available as a resource for the community 
Type Of Material Improvements to research infrastructure 
Year Produced 2016 
Provided To Others? Yes  
Impact A number of publications have arisen from this research tool, additional funding for development of a flow Cell as been secured as an INDUSTRIAL CASE award 
 
Description C*Change Catalysis Network south africa 
Organisation University of Cape Town
Department Department of Oceanography
Country South Africa 
Sector Academic/University 
PI Contribution Organisation of network meeting between C*Change members and the Catalysis Hub leading to at least one Diamond beam line experiment as a collaboration (results pending)
Collaborator Contribution intellect input and samples of collaborative experiments for Catalysis using Diamond lightsource
Impact succesful beam time applications
Start Year 2015
 
Description Collaboration with Ceri Hammond on research leading to publications 
Organisation Cardiff University
Department Cardiff Catalysis Institute
PI Contribution Ceri traveld to the Hub and Centre at Harwell to collaborate on research wirth N Dimitratos leading to work including N. Dimitratos, C. Hammond, P. P. Wells; Liquid phase oxidation using Au-based catalyst; Book chapter in Gold Catalysis: Preparation, Characterization and Applications (2015) Pan Stanford Publishing
Collaborator Contribution work on gold nanoparticles
Impact Publications N. Dimitratos, C. Hammond, P. P. Wells; Liquid phase oxidation using Au-based catalyst; Book chapter in Gold Catalysis: Preparation, Characterization and Applications (2015) Pan Stanford Publishing
Start Year 2013
 
Description Collaboration with ISIS neutron and muon source and Johnson Matthe and development of a special edition of PCCP 
Organisation Johnson Matthey
Country United Kingdom 
Sector Private 
PI Contribution In association with ISIS the Hub held a workshop on, "Neutron Techniques in Catalysis" in Nov 2014. There were a mix of delegates from industry and academia, with over fifty attendees. This helped to provide training and knowledge transfer to catalytic community who may previously not have used neutrons leading to a range of new users including Johnson Matthey, Academics from Southampton university and UCL. Following this workshop scientists from ISIS, The Catalysis Hub and Johnson Matthey proposed and led a special issue of PCCP edition, "Neutron scattering in catalysis and energy materials"
Collaborator Contribution talks and co organsiation of papers, "Neutron Techniques in Catalysis" in Nov 2014 knowledge and interaction and the contribution of papers and newtork expertise for special issue of PCCP edition, "Neutron scattering in catalysis and energy materials"
Impact special edition of PCCP Neutron scattering in catalysis and energy materials" and increasing use of ISIS beamtime for catalysis research and recognition of the importance of neutron techniques for Johnson matthey (industrial) especially in the region of automotive catalysis and Selective catalytic reduction
Start Year 2015
 
Description Collaboration with ISIS neutron and muon source and Johnson Matthe and development of a special edition of PCCP 
Organisation Science and Technologies Facilities Council (STFC)
Department ISIS Neutron and Muon Source
Country United Kingdom 
Sector Public 
PI Contribution In association with ISIS the Hub held a workshop on, "Neutron Techniques in Catalysis" in Nov 2014. There were a mix of delegates from industry and academia, with over fifty attendees. This helped to provide training and knowledge transfer to catalytic community who may previously not have used neutrons leading to a range of new users including Johnson Matthey, Academics from Southampton university and UCL. Following this workshop scientists from ISIS, The Catalysis Hub and Johnson Matthey proposed and led a special issue of PCCP edition, "Neutron scattering in catalysis and energy materials"
Collaborator Contribution talks and co organsiation of papers, "Neutron Techniques in Catalysis" in Nov 2014 knowledge and interaction and the contribution of papers and newtork expertise for special issue of PCCP edition, "Neutron scattering in catalysis and energy materials"
Impact special edition of PCCP Neutron scattering in catalysis and energy materials" and increasing use of ISIS beamtime for catalysis research and recognition of the importance of neutron techniques for Johnson matthey (industrial) especially in the region of automotive catalysis and Selective catalytic reduction
Start Year 2015
 
Description Collaboration with Johnson Matthey 
Organisation Johnson Matthey
Country United Kingdom 
Sector Private 
PI Contribution Johnson Matthey have placed a research fellow within the catalysis hub which has lead to a number of scientific advancements for both parties, , and events including the neutrons for catalysis workshop whihc was run between Johnson Matthey, the UK catalysis Hub and ISIS. Collaborations with the UK catalysis HUb ave lead to Johnson Matheys having increased interaction with Diamond and ISIS and CLF including developing new capability and discovering new techniques. It also lead to the appopintment of a IMPACT fellow from Johnson Matthey ~( Rachel O'malley) as part of the Impact acceleeration grant
Collaborator Contribution JM have provided materials precursors and contrbuted to a number of projects intallectualy and finacially including awarding of several case Phd Projects
Impact Chemistry, materials science
Start Year 2014
 
Description Collaboration with Johnson Matthey 
Organisation Johnson Matthey
Country United Kingdom 
Sector Private 
PI Contribution The research team have approached Johnson Matthey in order to gain an industrial input, as part of an ongoing collaboration.
Collaborator Contribution Contact between Johnson Matthey and the investigators of this project are helping to direct research towards areas of industrial interest.
Impact This collaboration has lead to the inclusion of industrial expertise into our research planing.
Start Year 2016
 
Description collaboration with Lennon Group From Glasgow university 
Organisation University of Glasgow
Department Institute of Infection, Immunity and Inflammation
Country United Kingdom 
Sector Academic/University 
PI Contribution Hosting mentoring and consulting on the projects of two CASE Students from Glasgow who are seconded to Harwell with the Catalysis Hub. Providing access to Catalysis hub analysis and testing equipment
Collaborator Contribution Aligning two case Students with the Hub research portfolio and ethos.
Impact ongoing leading to two PHDs
Start Year 2016
 
Description collaboration woth SFN 
Organisation Solar Fuels Network
Country Unknown 
Sector Academic/University 
PI Contribution discussions to match skills and research to maximise the potential for innovations in solar fuels and energy
Collaborator Contribution discussions to match skills and research to maximise the potential for innovations in solar fuels and energy
Impact meeting April 2014 to develop collaborations and proposals
Start Year 2017
 
Description 18TH INTERNATIONAL ZEOLITE CONFERENCE 19-24TH JUNE, 2016 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Arun Chitia gave a talk theoretical studies on the active site of Tin and cobalt substituted AFI
Year(s) Of Engagement Activity 2016
 
Description 2 talks atXAFS 2015 Karlsruhe, Germany, September 2015 - oral presentation 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact 2 taks on XAFS and XAFS/Drifts at the confernce
Year(s) Of Engagement Activity 2015
 
Description 2 talksand 2 posters at The science of Co2 capture and conversion , Varaderro Cuba 2015 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Emma gibson (catalysis Hub), Scott rogers,Peter Wells (catalysis at Harwell), Alexander O'mallet and Pierre Senecal (related to impact project) gave talsk at the Science of CO2 conference in Cuba and spoke to the British ambassador in Cub as well as interacting with the international community
Year(s) Of Engagement Activity 2015
 
Description Bilateral meeting with South African Catalysis Newtworks 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact THe activity was a joint workshop between the UK catalysis Hub and The South Africa Catalysis network C*Change a number of scientist from both networks gave talks and designet to lead to collaboration

there is currently a joint beamtime occuring at Diamond
Year(s) Of Engagement Activity 2016
 
Description Bloomsbury Festival 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact The Bloomsbury Festival is an annual, free celebration taking place across Bloomsbury. It was a programme of over 200 cultural events and activities taking place over 6 days (15-20th October 2013). CNIE presentation resulted in strong interests from participants and follow-up engagement activity afterwards.

CNIE developed a good links with other research institutions, individual researches and professionals who have interest in area of Natural Inspired Engineering.
Year(s) Of Engagement Activity 2013
 
Description EPR and Catalysis 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact The Catalysis Hub sponsored a one day (July 22, 2016) meeting devoted to EPR (or ESR) spectroscopy in catalysis research. The symposium focused on the broad range of applications for advanced EPR techniques in the study of catalytic systems, including heterogeneous, homogeneous and biological examples and more broadly for the investigation of advanced materials. The invited speakers covered topics including radicals and defects on metal oxide surfaces, earth abundant metals in homogeneous catalysis, spin-trapping techniques for the detection of free radical radicals in solution and applications of EPR for the investigation of complex materials. The symposium offered a non-technical introduction to EPR spectroscopy, exemplifying and demonstrating the power of the technique for studies in catalysis. The event was attended by over forty attendees, including numerous PhD students, with participants from Industry.
Year(s) Of Engagement Activity 2016
 
Description Earth Abundant metal Catalysis conference 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact the first EAMCAT conference was hosted at the Harwell Campus jointly organised by the Catalysis Hub and Robin Bedford (Bristol) to interact with a new part of the catalysis Community and create engagement with industry
Year(s) Of Engagement Activity 2016
 
Description Harwell Open Day - catalysis Marquee 
Form Of Engagement Activity Participation in an open day or visit at my research institution
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Public/other audiences
Results and Impact We hosted a catalysis Marquee with demonstrations and activities including a fuel cell car, bio waste reactor, gold catalysis photocatalysis and fuels
Year(s) Of Engagement Activity 2015
URL http://www.harwellcampus.com/open-days/
 
Description Lasers for Catalysis 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact Lasers for Catalysis
The UK Catalysis Hub in collaboration with the Central Laser Facility (STFC) arranged a one day workshop (May 2016) on the use of Laser techniques in for Catalysis. The workshop combined talks from Laser scientists and users. Prior knowledge was not needed and the workshop was aimed at increasing knowledge of laser techniques in the catalysis community. The event was attended by approximately fifty members of the Catalysis Hub and has already succeeded in promoting the use of laser technology in catalytic science.
Year(s) Of Engagement Activity 2016
 
Description Neutrons in Catalysis 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact The UK Catalysis Hub, in association with the ISIS Neutron and Muon Facility, hosted and ran a two-day meeting about neutron scattering with an emphasis on catalytically relevant techniques. The meeting took place at the Rutherford Appleton Laboratory (RAL), and aimed to encourage use of the neutron facilities available both at ISIS and beyond. Speakers from ISIS and international neutron sources gave talks about a range of techniques used to probe catalyst systems, these were then complemented by successful examples and case studies by experienced users. Prior knowledge of neutron techniques was not needed, and current users were also encouraged to come and broaden their knowledge of associated techniques. Over fifty attendees from academic and industrial institutions across the UK attended the event. The workshop also included a lively poster session sponsored by Johnson Matthey and dinner to facilitate further discussions.
Year(s) Of Engagement Activity 2015
 
Description Oral presentation and poster at Operando V, Deauville, France May 2015 - poster 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact E gibson )Catalysis Hub) and P Wells (Catalysis at Harwell) gave excellent talks on techniques developed by the hub and the centre at Harwell
Year(s) Of Engagement Activity 2015
 
Description Organiation and participation of a Royal society Discussion meeting Catalysis improving society 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact The successful operation of catalysis lies at the heart of the wellbeing of society and this meeting will address modern developments in designing improved catalysts especially in non traditional application areas such as water purification. We will bring together scientists across the breadth of catalysis (heterogeneous, homogeneous and bio) bridging the expertise of chemists, engineers, bio-scientists and theoreticians.
Year(s) Of Engagement Activity 2015
URL https://royalsociety.org/science-events-and-lectures/2015/06/catalysis-dm/
 
Description Organisation of a Royal society satellite meeting 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact Catalysis making the world a better place
Scientific meeting

Satellite meeting organised by Professor Graham Hutchings FRS, Professor Richard Catlow FRS, Professor Christopher Hardacre and Professor Matthew Davidson

Catalysis image
Event details

This satellite meeting will address modern developments in designing improved catalysts for environmental benefit. We will bring together scientists across the breadth of catalysis (heterogeneous, homogeneous and bio) bridging the expertise of chemists, engineers, bio-scientists and theoretician
Year(s) Of Engagement Activity 2015
URL https://royalsociety.org/science-events-and-lectures/2015/06/catalysis-sm/
 
Description ROyal Society Summer Science Exhibition - Zoom for improvement 2017 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Public/other audiences
Results and Impact Royal society summer sicience exhibition - Zoom for improvement Catalysis is everywhere - it makes chemical reactions more efficient and faster, so we can produce more products that we need for a cheaper price. The fuel in your car has been made from crude oil, using a series of catalytic reactions to allow the fuel to flow and burn correctly, delivering energy to your car. The gases produced are processed in the car's catalytic converter which uses catalysis to transform polluting carbon and nitrogen oxides that are the result of burning the fuel into environmentally benign compounds. Over 80% of the nitrogen in the proteins in your body has been derived from fertilizers produced using catalysis.

We are working in the 'Green Chemistry' research field, working to realise a sustainable future for the world. We want to understand catalysis and the materials we use to produce everyday goods and energy - and to produce fuels and other chemicals using renewable resources from plant material. We want to move to a more sustainable economy where the things we use and the energy we need is produced in a renewable way.

Because catalysis is a molecule by molecule process, we need to understand how it works and study materials at the level of individual atoms using very powerful 'electron microscopes'. We also use very high energy light to look at catalysts at this scale while they are working, to understand and improve catalyst materials. We are recreating industrial conditions in the lab and are working out what makes a good or bad catalyst. We have discovered that the most promising catalysts are solids containing molecules called nanoparticles.

Our research is revealing more about catalysis and how it can help us move towards a more sustainable future
Year(s) Of Engagement Activity 2017
URL https://royalsociety.org/science-events-and-lectures/2017/summer-science-exhibition/exhibits/zoom-fo...
 
Description UK Catalysis Hub Conferences 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact The Catalysis Hub runs two conferences per year for members of the Hub and for the wider catalysis community. These conferences showcase catalysis research focusing on the work of the Hub. Speakers include researchers from the Catalysis Hub and internationally renowned speakers and industrialists who cover a range of topics including biocatalysis, homogeneuos and heterogeneous catalysis, reaction engineering and industrial catalysis. In addition, poster sessions highlights the projects across the Hub and provide a lively forum for discussion and dissemination of catalytic science.
One aim of the UK Catalysis Hub is to develop the next generation of researchers. To facilitate this aim, the UK Catalysis Hub arranges an annual summer conference focusing on providing a forum for the research associates to present their work and interact. Attendance at the conferences is consistently over 100 people. Dinner speakers have included EPSRC, international academics and industrialists
Year(s) Of Engagement Activity 2013,2014,2015,2016,2017
 
Description Webinar for IChemE Catalysis Special Interest Group 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact The webinar discussed how we can learn lessons from nature (leaves, lungs and chaperonins) to design andtree synthesise more efficient porous catalysts, not only at the nm-scale but also up to macroscopic length scales relevant to practical applications. The nature-inspired catalyst designs implement fundamental mechanisms underlying desirable features in natural systems, like scalability, efficiency and robustness. It generated an interest from other academics.

Some of the participants expressed an interest in collaborative research in the future.
Year(s) Of Engagement Activity 2013
URL http://www.icheme.org/communities/special-interest-groups/catalysis/events/2013/a%20nature-inspired%...
 
Description Working at the Bio-Chemo Interface 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact The UK Catalysis Hub organised an event jointly sponsored by the EPSRC Catalysis Hub and BBSRC BIOCATNET to stimulate and encourage collaborations at the interface of hetero-/homogeneous catalysis and biocatalysts. This event was attended by over eighty people from both traditional chemo catalysis and the biocatalysts community. Talks covered a wide range of topics including Hydrogen Activation, Biorefining, Biofuels, Synthesis, Modelling artificial enzymes, Upstream and Downstream Processing and Miniaturisation. The event was attended by 60 sciences from across both the Bio and Chemical catalysis community and from Industry and academia. Spirited discussions at the networking opportunities lead to a number of the proposals submitted to the bio transformations theme
Year(s) Of Engagement Activity 2016