TOUCAN: TOwards an Understanding of CAtalysis on Nanoalloys

Lead Research Organisation: University of Birmingham
Department Name: School of Chemistry

Abstract

Nanoparticles differ in many ways from their "bulk" or "liquid" structures. Nanoparticles of transition metals have been widely used for accelerating important chemical reactions, thanks to their high surface to volume ratios and increasing surface energy when the cluster size decreases to a few tens of nanometers. Of particular interest are bi- and multi-metallic nanoparticles (the so-called "nanoalloys") due to the richness of structures and mixing patterns that they can exhibit and the control of chemical and physical properties that this affords.

Computational tools play a central role in designing and tailoring of nanomaterials, allowing us to find the "magic" nanoparticles for target applications, since the computing power will recreate and investigate in-silico the experimental conditions in order to suggest optimal candidates to industrial partners. A fundamental use of first-principles simulations in nanoalloy science focuses on the chemical reactions that they induce. It has been experimentally shown that heteroepitaxial grown strained over-layers can present chemical properties different than those of the unstrained surface of the same elements. This fact has been confirmed by first-principles calculations. However, at the nanoscale, due to their peculiar surface and bulk geometries, as well as various chemical orderings, even the characterization of chemisorption sites on nanoalloys is not an easy task.

In this proposed research programme, binary nanoalloys will be investigated for their potential catalytic properties. This project will focus mainly on Pt- alloys (i.e. PtAg and PtAu), Ni-alloys (i.e. AgNi, NiPt), Pd-alloys (i.e. PdAg, and PdPt), Co-alloys (i.e. AgCo and CoPt) and Fe-alloys (i.e. FePt and FeCo). Specific chemical reactions with a strong influence in the field of sustainable energy will be considered, such as CO2-capture, biomass processes - e.g. involving dissociation of CO and CH4, and NH3 dissociation for hydrogen production.

Two conditions must be fulfilled for a spontaneous chemical transformation to occur in the laboratory: (1) the final state must have a lower free energy than the initial state, and (2) there must be at least one pathway that allows the transformation to take place within a reasonable time. In simple chemical reactions, the transformation pathway (the reaction coordinate) is often well understood, which makes it possible to compute reaction rates and predict how external influences (such as catalysts) will affect these rates. However, there are many transformations, including
structural relaxation and nucleation in solids, where the trajectory can follow complex paths that correspond to cooperative or sequential motion of many degrees of freedom. From the point of view of computer simulation, such pathways correspond to rare events, because the waiting time required for the process of interest to occur is very large compared to the time taken for the event itself. To understand and control such complex transformations at the microscopic level, we need to characterise the underlying, high-dimensional potential energy landscape and sample the rare events directly. Based on this knowledge, we aim to predict the relevant transformation pathways and rates and, more ambitiously, to understand how we can influence these rates.

The project is comprised of four inter-linked projects which are aligned with the aims and objectives set out above:

P1. Construction of the Nanoalloy Database

P2. Determination of Thermal Stabilities of Nanoalloy Isomers

P3. Chemisorption Maps

P4. Reaction Rates for Molecular Dissociation on Nanoalloys

Planned Impact

The relevance of our proposal can be appreciated by reference to the 2009 International Review of UK Chemistry Research. A key recommendation in the Executive Summary is for "Integration of Computational Chemistry" and the "Need to enhance the participation of theory and computation, especially in areas that involve energy, materials and health applications". This participation clearly depends upon the development of novel simulation methods to treat dynamics on relevant time scales in complex systems, which is the focus of our proposal. The systems we propose to study are directly relevant to both materials and health applications in the future.

Nanocatalysis is becoming a massive and strategic worldwide industry, aimed at the replacement of precious metals by catalysts tailored at the nanoscale with improved catalytic activity, selectivity, and lifetime and reduced process costs. Thus, industrial companies such as Johnson-Matthey and Shell could benefit from the outcomes of the project.

During the course of this project, new simulation tools will be developed to address previously inaccessible time and length scales, as well as to couple global optimisation and energy landscape analysis. The resulting codes will be made freely available to the academic community. These will be of great interest to the wider modelling community (including in industry), since computer simulations are used to investigate and predict the properties of systems including surfaces, biomolecules and condensed matter phases.

In addition to regular submission of high quality research articles in high impact, peer-reviewed journals, during the course of the grant, several articles will be written for publication in general science journals. All members of the project will contribute to appropriate meetings of interest groups in simulation and modelling, which are key multidisciplinary themes within the UK research community We have also requested funding to attend important national and international conferences where our results will be presented -- e.g. conferences on nanoparticles and catalysis. We also propose to organise a 2-day symposium on nanoalloy catalysis towards the end of the research programme (early in year 5), in order to showcase our research and to aid the development of future research directions and collaborations. Industrial, as well as academic participants will be invited. We will also undertake to increase the public understanding of science in the UK and internationally through giving public lectures.

We will create a network among our institutions in order to share and improve our expertise (e.g. by regular visits of PDRAs to collaborating groups). We have also allowed for one annual meeting of all the PIs and PDRAs.This programme of research and the associated collaborative visits and meetings will also benefit the younger PhD researchers in each of the groups involved. Annual meetings with an Advisory Panel will guarantee the progress and success of our collaborations.

The exploitation and protection of any results with commercia lpotential deriving from the project will be handled through the Research Services Divisions of the relevant university, all of which have considerable experience in this area.

Publications

10 25 50
 
Description The effect of dispersion interactions (as implemented within Density Functional Theory) has been evaluated for interaction of small molecules (e.g. carbon monoxide) with metal nanoparticles, which is relevant to several catalytic processes.

The effect of one metal on the strength of adsorption of atoms and small molecules on another metal has been evlaueted for bimetallic gold-rhodium nanolloys. We have found that two mechanisms: mechanical (strain) and electronic (d-band filling) compete, depending on nanoparticle size and elemental distribution.

We have developed an efficient parallel version of our genetic algorithm for global optimisation of the structures of sub-nanometre-sized metal and bimetallic clusters directly at the Density Functional Theory level (BPGA-DFT), in tha gas phase and supported on oxide surfaces. Recently, this code has been modified to include automatic location of preferred binding sites for ligands and adsorbates.
Exploitation Route Our findings on the structures and adsorption properties of bimetallic nanoalloys can be exploited by other computational groups and also by experimnetal researchers in the field of heterogeneous catalysis. Our parallel genetic algorithm-DFT code (BPGA-DFT, and recently modified versions, MEGA and GIGA) is currently being used by several research groups across the world.
Sectors Energy,Environment,Other

URL http://www.chem-res.bham.ac.uk/johnston/Toucan
 
Description E-infrastructure SAT
Geographic Reach National 
Policy Influence Type Participation in a advisory committee
Impact Member of EPSRC Research Infrastructure E-Infrastructure Strategic Advisory Team (2014-17). Involved in Balancing Capability process, with respect o E-infrastructure and feedback to Research Infrastructure.
URL https://www.epsrc.ac.uk/research/ourportfolio/themes/researchinfrastructure/
 
Description HPC time- Materials Chemistry Consortium, EPSRC grant numbers EP/R029431 and EP/L000202
Amount £9,000 (GBP)
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 07/2019 
End 12/2019
 
Description HPC3-EU
Amount £5,500 (GBP)
Organisation European Commission 
Department Horizon 2020
Sector Public
Country European Union (EU)
Start 09/2019 
End 12/2019
 
Description HPC3-EU - Dr Ferrari
Amount £3,500 (GBP)
Organisation European Commission 
Sector Public
Country European Union (EU)
Start 01/2020 
End 03/2020
 
Description Catalysis by nanoalloy clusters 
Organisation Claude Bernard University Lyon 1 (UCBL)
Country France 
Sector Academic/University 
PI Contribution Calculation of structures of free and surface-supported bimetallic clusters and of adsorption of small molecules on them.
Collaborator Contribution Experimental synthesis and characterisation of surface-supported bimetallic clusters and catalytic studies on them.
Impact DOI: 10.1016/j.jorganchem.2015.04.033 DOI: 10.1039/c6cy01107a. DOI: 10.1038/srep35226. DOI: 10.1016/j.comptc.2017.02.012. DOI: 10.1039/C7FD00213K.
Start Year 2015
 
Description Chemical Ordering Studies 
Organisation Ben-Gurion University of the Negev
Department Department of Chemistry
Country Israel 
Sector Academic/University 
PI Contribution Calculation of DFT energies of different homotops of Pd-Ir clusters for parameterisation of the FCEM and model (see below).
Collaborator Contribution Application of the Free Energy Concentration Expansion Method (FCEM) using derived coordination dependent bond energy variations (CBEV) to predict preferred chemical ordering.
Impact Comparative Modelling of Chemical Ordering in Palladium-Iridium Nanoalloys, Jack B. A. Davis, Roy L. Johnston, Leonid Rubinovich, and Micha Polak, J. Chem. Phys., 2014, 141, 224307. DOI: 10.1063/1.4903188
Start Year 2013
 
Title Birmingham Parallel Genetic Algorithm 
Description Parallel version of the Birmingham Cluster Genetic Algorithm for global optimisation of isolated clusters and clusters in the presence of a support (e.g. a metal oxide substrate). 
Type Of Technology Software 
Year Produced 2015 
Open Source License? Yes  
Impact The program is being used by several groups across the world and is currently being developed further in collaboration with research groups at UNAM, Mexico and T. U. Darmstadt, Germany. 
URL https://bitbucket.org/JBADavis/bpga/
 
Description "Designing Catalysts Bit by Bit" Research Outreach. (Research Features, 2017, 117, 66-69) . 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Roy L. Johnston and Francesca Baletto, article "Designing Catalysts Bit by Bit" published in Research Features, 2017, 117, 66-69. Reproduced in Research Outreach.
Year(s) Of Engagement Activity 2017,2018
URL https://researchoutreach.org/articles/designing-catalysts-bit-by-bit/
 
Description Appointment to EPSRC RI-e-Infrastructure Strategic Advisory Team 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact Appointment to EPSRC RI-e-Infrastructure Strategic Advisory Team . Awarding Body - EPSRC, Name of Scheme - RI-e-Infrastructure Strategic Advisory Team
Year(s) Of Engagement Activity 2014
 
Description Conference (Athens) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Invited lecture "Combining Theory and Experiment to Determine the Structures of Sub-nanometre Metal Clusters" at international conference Clusters: From Trimers to Nanoparticles, International Conference of Computational Methods in Science and Engineering (ICCMSE2015), Athens, Greece (20-23 March 2015). Talk led to questions and discussions.
Year(s) Of Engagement Activity 2015
URL https://sites.google.com/site/clusters2015/
 
Description Conference (BUCT, Beijing) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Invited lecture "Combining Theory and Experiment to Determine the Structures of Gas Phase Metal Clusters" 1st China-Europe International Workshop on Alloy Nanoparticles (CEIWN2013), Beijing, China (Nov. 2013). Talk stimulated questions and discussion.

So far, two new collaborations have arisen due to this presentation and two proposals submitted to the Royal Society for joint UK-China funding.
Year(s) Of Engagement Activity 2013
 
Description Conference (Cardiff, Talk by I. Demiroglu) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact Research talk (given by PDRA Ilker Demiroglu) at Materials Chemistry Consortium Conference (Modelling of Advanced Functional Materials using Terascale Computing), University of Cardiff (6-8 April 2016). Talk led to questions and discussion.
Year(s) Of Engagement Activity 2016
URL http://www.ucl.ac.uk/klmc/MCC-2016/
 
Description Conference (Dijon) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Research lecture "Modelling nanoalloy catalysts: from free to oxide-supported particles (Au-Rh/TiO2)" at 8th International Conference on Multiscale Modelling of Materials: Symposium K. Multiscale modelling of nanoalloys and metal-based nanohybrids, Dijon (9-14 October 2016). Talk led to questions and discussion.
Year(s) Of Engagement Activity 2016
URL http://mmm2016.iop.org/
 
Description Conference (Italy, talk by J. Davis) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? Yes
Geographic Reach International
Primary Audience Other audiences
Results and Impact Research talk (given by PhD student Jack Davis) "The Application and Expansion of the Free-Energy Concentration Expansion Method to New Nanoalloy Systems" at NANOALLOY COST Meeting, Santa Margarita, Italy (April 2014). Talk prompted many questions and very useful discussions afterwards.

Discussions have given us a better understanding of competing approaches, which we have now compared with our own approach - and have helped to improve the work we have now published.
Year(s) Of Engagement Activity 2014
 
Description Conference (Jyvaskyla) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Invited lecture "Structures, Energetics, and Reactivities of Free and Supported Metal Clusters: A Computational Study" at ISSPIC XVIII - International Symposium on Small Particles and Inorganic Clusters, Jyvaskyla, Finland (14-19 August 2016). Talk led to questions and discussion.
Year(s) Of Engagement Activity 2016
URL https://www.jyu.fi/en/congress/isspic18
 
Description Conference (Kings College London, Talk by I. Demiroglu) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Research talk "Molecular adsorption on free and supported AuRh nanoparticles" (given by PDRA Ilker Demiroglu) at joint 4th TYC Energy Materials Workshop/EPSRC- TOUCAN Critical Mass Conference (Shaping Nanocatalysts), King's College London (14-16 December 2016). Talk led to questions and discussion.
Year(s) Of Engagement Activity 2016
URL http://www.thomasyoungcentre.org/events/energy-materials-workshop/
 
Description Conference (QMUL, London) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Plenary lecture "DFT-based Global Optimisation of Free and Supported Metal Clusters" at British Association for Crystal Growth, 46th Annual BACG Conference, Queen Mary, University London (21-23 June 2015). Talk led to questions and discussions.
Year(s) Of Engagement Activity 2015
 
Description Conference (RSC London, Talk by I. Demiroglu) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact Research talk (given by PDRA Ilker Demiroglu) at joint symposium (Studying Surfaces - in vacuo, in situ, in silico) of the Solid Surfaces and Theoretical Chemistry groups of the RSC, Burlington House, London (22 January 2016). Talk led to questions and discussion.
Year(s) Of Engagement Activity 2016
 
Description Conference (Trivandrum) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Invited lecture "Combining Theory and Experiment to Determine the Structures of Free and Supported Sub-nanometre Metal Clusters" at International Symposium on Clusters, Cluster-Assemblies and Nanomaterials (ISCAN2016), IISER TVM, Trivandrum, Kerala, India (9-12 March 2016). Talk led to questions and discussions.
Year(s) Of Engagement Activity 2016
 
Description Conference (Turkey, Talk by I. Demiroglu) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Research talk (given by PDRA Ilker Demiroglu) at the 28th National Chemistry Congress, University of Mersin, Turkey (15-21 August 2016). Talk led to questions and discussion.
Year(s) Of Engagement Activity 2016
URL http://www.kimya2016.org/
 
Description Hot Topic Lecture - International Bunsen Discussion Meeting: Gas Phase Model Systems on Catalysis (GPMC 2018) - Universität Ulm, Germany (18-20 June 2018) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Hot Topic Lecture: "The Effect of Palladium Doping on the Stability and Fragmentation Patterns of Cationic Gold Clusters" engendered significant questions and discussion. Has led to a new collaboration on which a Masters project student has worked on a project with relevance an experimental group in another University.
Year(s) Of Engagement Activity 2018
URL https://www.uni-ulm.de/nawi/gpmc/
 
Description Invited Lecture - CECAM Workshop - Modeling Metal-based Nanoparticles: Environment and Dynamical Effects - Grenoble University, France (3-5 December 2018) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Invited Lecture "Hydration of Sub-nanometre Gold-Silver Clusters" engendered significant discussion and questions. May lead to future collaborations.
Year(s) Of Engagement Activity 2018
URL https://www.cecam.org/workshop-1589.html
 
Description Lecture - Faraday Discussion: Designing Nanoparticle Systems for Catalysis, Royal Society of Chemistry, Burlington House, London (16-18 May 2018). 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Lecture "Modelling Free and Oxide-supported Nanoalloy Catalysts: Comparison of Bulk-immiscible Pd-Ir and Au-Rh Systems and Influence of a TiO2 Support". Engendered considerable discussion, which is published in the proceedings of the meeting.
Year(s) Of Engagement Activity 2018
URL http://www.rsc.org/events/detail/25362/designing-nanoparticle-systems-for-catalysis-faraday-discussi...
 
Description Lecture - International Meeting on Nanoalloys (IMN 2018), Universite d'Orleans, Orleans, France (22-25 May 2018) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Lecture "Computational Study of Free and Oxide-supported Au-Rh and Pd-Ir Nanocatalysts" engendered lively discussion and questions.
Year(s) Of Engagement Activity 2018
URL https://imn-2018.sciencesconf.org/
 
Description Research lecture (Guangzhou) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Invited lecture "Nanoalloys: Two Metals Can be Better than One at the Nanoscale" at Sun Yat-Sen University, Guangzhou, China (November 2013). Talk instigated questions and discussion.

Discussions with staff members may lead to future collaboration.
Year(s) Of Engagement Activity 2013
 
Description Research lecture (IIT Bombay) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Invited lecture "Nanoalloys: Two Metals Can be Better than One at the Nanoscale" at Department of Chemistry, IIT-Bombay, Mumbai, India (7 March 2016).Talk led to questions and discussion, including opportunities for summer research projects at my University.
Year(s) Of Engagement Activity 2016
 
Description Research lecture (MPI Stuttgart) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Invited lecture "Computational Studies of Surface-supported Clusters and Nanoparticles" at Nanoscale Science Department, Max-Planck Institute for Solid State Research, Stuttgart, Germany (8 July 2015). Talk led to questions and discussions.
Year(s) Of Engagement Activity 2015
 
Description Research lecture (Nanjing) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Invited lecture "Combining Theory and Experiment to Determine the Structures of Nanoalloys" at Southeast University, Nanjing, China (November 2013). Talk led to questions and discussions.

None so far.
Year(s) Of Engagement Activity 2013
 
Description Research lecture (U. Nijmegen) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Invited lecture "Combining Theory and Experiment to Determine the Structures of Sub-nanometre Metal Clusters at Institute for Molecules and Materials, Radbout University Nijmegen, Netherlands (3 June 2015). Talk led to questions and discussions.
Year(s) Of Engagement Activity 2015
 
Description School visit (Dulwich College Beijing) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Schools
Results and Impact Invited outreach lecture "Nanoparticles: Small Science, Big Future (?)" at Dulwich College Beijing, China (November 2013). Talk led to discussions with some of the teachers and pupils (from Dulwich College and Harrow International School, Beijing).

Talk was highlighted in the Harrow International School magazine.
Year(s) Of Engagement Activity 2013
 
Description Understanding Science Lecture (Beijing) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? Yes
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact Invited Understanding Science Lecture "Nanoparticles: Small Science, Big Future (?)" Bridge Cafe, Wudaokou, Beijing, China (November 2013). Talk led to questions and discussion.

This was a public lecture. I had interesti8ng discussions with members of the audience and with representatives of the Royal Society of Chemistry's Beijing Office, concerning publication and outreach. My participating in this event also led to an invitation to give a Schools lecture in Beijing.
Year(s) Of Engagement Activity 2013
 
Description Workshop (Argonne National Laboratory) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Invited lecture " Interactions of Nanoalloys with Oxide Supports and Adsorbates" at Cluster Surface Interaction Workshop 2016, Argonne National Laboratory, IL, USA (31 May - 3 June 2016). Talk led to questions and discussion.
Year(s) Of Engagement Activity 2016
 
Description Workshop (Helsinki) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Invited lecture "Combining Theory and Experiment to Determine the Structures of Sub-nanometre Metal Clusters" at International SNM15 Workshop: Theory of Metal Atoms, Clusters and Nanoparticles Stabilized by Organic Matter, Aalto University, Helsinki, Finland (10-12 June 2015). Talk led to questions and discussions.
Year(s) Of Engagement Activity 2015
URL http://physics.aalto.fi/pub/csmm/smn15/
 
Description Workshop (Limpopo) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Invited lecture "Computational Study of the Interactions of Nanoalloys with Oxide Supports and Adsorbates: Au-Rh/TiO2" at Characterisation of Metal Particle Workshop, Glenshiel Hotel, Limpopo, South Africa (6-7 October 2016). Talk led to questions and extensive discussion.
Year(s) Of Engagement Activity 2016
 
Description Workshop (Pau) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Invited lecture "Combining DFT-based Global Optimisation with Experimental Measurements to Determine the Structures of Free and Supported Sub-nanometre Clusters" at CECAM Workshop - Structure Prediction of Nanoclusters from Global Optimization Techniques: Computational Strategies and Connection to Experiments, Pau, France (5-8 July 2016). Talk led to questions and discussion.
Year(s) Of Engagement Activity 2016
URL https://www.cecam.org/workshop-0-1332.html
 
Description Workshop (Toulouse) 
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 Invited lecture "Computational Studies of the Interactions of Metal Clusters with Oxide Surfaces" at CECAM Workshop: Modeling Metal-based Nanoparticles: Toward Realistic Environments, CECAM-FR-GSO, CEMES, Toulouse, France (29 June - 1 July 2015). Talk led to questions and discussions.
Year(s) Of Engagement Activity 2015
URL http://www.cecam.org/workshop-1123.html