Integrated Computational Solutions for Catalysis

Lead Research Organisation: Cardiff University
Department Name: Chemistry

Abstract

The aim of this Platform grant is to initiate a new protocol for catalytic modelling where the different components relating to synthesis and growth; crystal, surface and active site structure; reactivity and deactivation; are fully integrated to achieve a comprehensive description of catalytic processes at the molecular level.
The platform funding will be used first, to stabilise and strengthen the joint programmes of the applicants in catalytic science and surface chemistry; key areas of computational materials science that have developed strongly over the last five years with EPSRC support. Secondly, the platform grant will be used to facilitate the development of our programme in new directions of strategic priority to EPSRC and high potential impact to the UK economy and Society in general.
The investigators have collaborated for more than ten years, initially in the field of computational mineralogy, followed by work on eScience technologies, and more recently in surface and catalytic science. They have joint publications and joint research grants and have co-supervised a number of doctoral students and postdoctoral research fellows. Most recently, they have initiated a computational programme on surface processes in interplanetary space, in collaboration with experimental groups in UCL and Arizona. The applicants' teams are firmly embedded in the large UCL materials modelling community and have strong interactions with industry and experimental groups within UCL and elsewhere in the UK and abroad.
The Platform grant is people-centric and will be used to provide flexible, underpinning support to allow strategic planning of our research programme. Although there will be a number of related sub-themes, the platform will be run as a whole thus promoting the maximum synergy between its different components and staff. The Platform funding will be used first to allow a coherent and strategic approach in those areas where our team has currently a very high profile (catalysis, surface science and reactivity); secondly to allow us to develop in new directions which respond to EPSRC priority themes and have the potential for high impact, eg. materials for energy applications (solid oxide fuel cells, hydrogen storage, photo-catalysis) and the environment (biomass utilisation, carbon capture and conversion); and thirdly to foster long-term international collaborations.
Staff funded by the grant will be assigned to themes and projects and not to individual investigators, thereby enhancing the strategic nature of the platform support. The flexibility of the Platform grant will be used to appoint a critical mass of key people to carry out research which best uses their particular skills, but applied to a number of topical applications areas. This approach will encourage the PDRAs to work effectively as a team and to take a broader view of research issues beyond individual projects. In addition, the Platform programme will seek to enhance the PDRAs' professional development by encouraging research independence and the initiation of scientific collaborations, in preparation for applications for competitive lectureships/fellowships or positions in industry.
In summary, the Platform grant will allow us the flexibility to (i) draw together our team into an integrated predictive computational research programme on "Total Catalysis"; (ii) carry out feasibility studies in new and strategic areas of catalytic science; (iii) initiate overseas collaborations and recruit promising researchers from abroad; (iv) retain key staff with unique expertise between relevant project funding, (v) carry through successful research that is close to commercial implementation beyond the duration of an individual project, and (v) assist in career development of the staff.

Planned Impact

Catalysis is the lynchpin of a large number of industrial processes, which are instrumental in maintaining global wealth and health, as well as playing a key role in developing processes that are both environmentally and economically sustainable. This project and its outcomes will therefore impact on:

* Society, by developing effective and more benign catalysts to allow the use of sustainable alternatives to fossil fuels, thus assisting in maintaining our quality of life;
* The Economy, through the design of new catalysts for alternative routes to important products. Catalysis is at the heart of the chemical industry - an immensely successful and important part of the overall UK economy, generating in excess of £50 billion per annum.
* Knowledge, both academic and commercial, as the new computational models will deliver significant advances in catalyst design and optimisation and more widely in materials (nano-)science;
* People, through the technical expertise developed by the researchers during the project, the training received by them in societal and ethical issues and the transferable skills developed in engagement with the media, the general public, policy makers and legislators.

In addition to the obvious benefits to academic researchers in the field (see Academic Beneficiaries section), the research will benefit in particular (i) ) the UK and global commercial sector, but also (ii) the general public, (iii) the public sector, and, more speculatively (iv) voluntary workers and charities.

(i) Commercial sector
Many industrially crucial processes, e.g. the water-gas shift reaction, still take place under extreme conditions of pressure and temperature, thus making them environmentally unsustainable in the long term. Furthermore, existing catalysts often depend on the use of expensive noble metals (Pt, Pd, Au) and transition metal compounds (e.g. ceria), which are often only available from limited sources and countries, or toxic elements, such as chromiumin iron-oxide catalysts, whose use is increasingly limited by EU legislation. The development of novel catalysts, which operature under milder conditions and can utilise sustainable alternatives to fossil fuels, will clearly benefit both the catalyst manufacturing industry and the companies employing these catalysts in their production processes, e.g. pharmaceuticals and fine chemicals manufacturers, oil refineries and energy industries generally.

(ii) The general public
Everyone, whether living in highly industrialised countries or, increasingly, in the developing world, is dependent on products produced by catalytic processes. Moreover, catalytic science will be vital in developing technologies for CO2 conversion and the utilisation of agricultural residues for bio-energy production, which is of particular benefit to primarily agricultural societies, such as those in West Africa. Underpinning research on catalytic science therefore has very broad economic and societal benefits.

(iii) Government/Public Sector
With ever more stringent legislation put in place to guarantee a cascade of international agreements to reduce CO2 and other greenhouse gases to acceptable levels, viable routes to reduction in CO2 generation are clearly of prime importance to policy makers and legislators. As biomass is currently the only truly sustainable alternative source of energy, and with lingering public opposition to nuclear energy and more (off-shore) wind farms, bio-energy is clearly of interest.

(iv) Third Sector
More speculative beneficiaries of this research are charities and voluntary organisations. Catalytic science is of key importance in environmental remediation and energy technologies. With the consequences of environmental degradation and rising energy costs leading to increased disruption and hardship, the call on voluntary aid organisations is growing rapidly and alternative energy sources would alleviate this burden to sustainable levels.

Publications

10 25 50
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Aniagyei A (2018) Ab initio investigation of O adsorption on Ca-doped LaMnO cathodes in solid oxide fuel cells. in Physical chemistry chemical physics : PCCP

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Aparicio-Anglès X (2017) Modeling of complex interfaces: Gadolinium-doped ceria in contact with yttria-stabilized zirconia in Journal of the American Ceramic Society

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Boateng IW (2017) A DFT+U investigation of hydrogen adsorption on the LaFeO(010) surface. in Physical chemistry chemical physics : PCCP

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Cadi-Essadek A (2015) Ni Deposition on Yttria-Stabilized ZrO 2 (111) Surfaces: A Density Functional Theory Study in The Journal of Physical Chemistry C

Related Projects

Project Reference Relationship Related To Start End Award Value
EP/K009567/1 15/09/2013 31/12/2014 £1,215,346
EP/K009567/2 Transfer EP/K009567/1 01/04/2015 30/11/2019 £1,019,445
 
Description The aim of this Platform grant is to initiate a new protocol for catalytic modelling where the different components relating to synthesis and growth; crystal, surface and active site structure; reactivity and deactivation; are fully integrated to achieve a comprehensive description of catalytic processes at the molecular level.

The aim of the platform funding is to stabilise and strengthen our research programmes in catalytic science and surface chemistry; key areas of computational materials science that have developed strongly over the last five years. Secondly, the platform grant aims to facilitate the development of our programme in new directions of strategic priority to EPSRC and high potential impact to the UK economy and Society in general.

The Platform grant is people-centric and used to provide flexible, underpinning support to allow strategic planning of our research programme. Although there are a number of related sub-themes, the platform will be run as a whole thus promoting the maximum synergy between its different components and staff. The Platform funding will be used first to allow a coherent and strategic approach in those areas where our team has currently a very high profile (catalysis, surface science and reactivity); secondly to allow us to develop in new directions which respond to EPSRC priority themes and have the potential for high impact, eg. materials for energy applications (solid oxide fuel cells, hydrogen storage, photo-catalysis) and the environment (biomass utilisation, carbon capture and conversion); and thirdly to foster long-term international collaborations.

Thus far, we have made excellent progress in a number of fields:

1. We have identified the major surface structures and properties of molybdenum carbide, a promising material for catalytic applications;

2. Our calculations have shown the activity of the reactive iron sulfide mackinawite towards the catalytic conversion of exhaust gases NO and NO2;

3. Potential homogeneous catalysts based on base metal iron, rather than more expensive noble metals, as well as reactive doped zeolite sheets, have been investigated for their activity towards the conversion of biomass to fuels and chemicals.
Exploitation Route Catalysis is a cornerstone of the chemical industry and our computational investigations, identifying catalytic pathways and mechanisms and suggesting new catalysts could be taken forward by industrial catalysts manufacturers to improve existing catalytic systems or design new procedures.
Sectors Chemicals,Energy,Environment

 
Description Peer-reviewed scientific publications, presentations at international conferences, exchange visits with overseas research groups
First Year Of Impact 2015
Sector Chemicals,Energy,Environment
Impact Types Cultural,Societal,Economic

 
Description Bath programme
Amount £3,333,000 (GBP)
Funding ID EP/K016288/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 11/2013 
End 11/2018
 
Description Bio-inspired 2
Amount £1,100,000 (GBP)
Funding ID EP/K035355/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 11/2013 
End 10/2016
 
Description Johnson Matthey Technology Centre 
Organisation Johnson Matthey
Country United Kingdom 
Sector Private 
Start Year 2005
 
Description Limpopo 
Organisation University of Limpopo
Department School of Medicine
Country South Africa 
Sector Academic/University 
PI Contribution Collaboration on modelling minerals and energy materials, such as battery materials. One of my postdocs has spent 3 months in Limpopo, having been awarded a UK Postdoctoral fellowship by the SA National Research Foundation, helping to supervise 2 of their PhD students. Two of my PhD students have spent time in Limpopo to carry out collaborative research.
Collaborator Contribution Professor Phuti Ngoepe is the SA PI on the ESRC Newton award and coordinates the SA side of the exchange and collaboration programme. A number of PhD students have been engaged in collaborative research with my research group and will be visiting Cardiff later this year.
Impact Student exchanges: 1 PDRA and 2 PhD students from UK to SA
Start Year 2016
 
Description UCL 
Organisation University College London
Department Chemical Engineering
Country United Kingdom 
Sector Academic/University 
PI Contribution Collaboration with relevant colleagues in UCL Chemistry and UCL Chemical Engineering
Collaborator Contribution Experimental research to be guided by and validate computational research
Impact Joint grant applications and joint publications
Start Year 2015
 
Description University of Cape Town 
Organisation University of Cape Town
Department Centre for Infectious Disease Epidemiology and Research
Country South Africa 
Sector Academic/University 
PI Contribution Collaboration on catalytic properties of cobalt materials, linking our computational research with their experimental investigations. Exchange of students and joint Royal Society award.
Collaborator Contribution Collaboration on catalytic properties of cobalt materials, linking our computational research with their experimental investigations. Exchange of students and joint Royal Society award.
Impact Student exchange: One student from UCT has visited Cardiff University and will return in the spring of 2017. One Cardiff student has visited UCT in January 2017.
Start Year 2016