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Projects: Projects for Investigator
Reference Number EP/K009567/1
Title Integrated Computational Solutions for Catalysis
Status Completed
Energy Categories Fossil Fuels: Oil Gas and Coal(CO2 Capture and Storage, CO2 capture/separation) 2%;
Renewable Energy Sources(Bio-Energy, Other bio-energy) 2%;
Hydrogen and Fuel Cells(Hydrogen, Hydrogen production) 2%;
Hydrogen and Fuel Cells(Hydrogen, Hydrogen storage) 2%;
Hydrogen and Fuel Cells(Fuel Cells) 2%;
Not Energy Related 90%;
Research Types Basic and strategic applied research 100%
Science and Technology Fields PHYSICAL SCIENCES AND MATHEMATICS (Chemistry) 100%
UKERC Cross Cutting Characterisation Not Cross-cutting 100%
Principal Investigator Dr NH De Leeuw
No email address given
University College London
Award Type Standard
Funding Source EPSRC
Start Date 15 September 2013
End Date 31 December 2014
Duration 15 months
Total Grant Value £1,215,346
Industrial Sectors No relevance to Underpinning Sectors
Region London
Programme NC : Physical Sciences
Investigators Principal Investigator Dr NH De Leeuw , Chemistry, University College London (99.999%)
  Other Investigator Professor R Catlow , Chemistry, University College London (0.001%)
Web Site
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
Publications (none)
Final Report (none)
Added to Database 10/01/13