Objective Research objectives and contentThe applicant proposes to work in the group of Prof. M. Gillan at Keele University on the application of advance first-principles techniques to study molecular processes on the surfaces of tin oxide. The project is important because tin oxide is used in practical commercial devices for detection of gases. The first-principles are based on the densityfunctional pseudopotential approach and will make used of massively parallel computation techniques. The project has four stages: first, the study of the structure and energetics of the important surfaces of SnO2; second, the oxidation and reduction of the surfaces; third, the adsorption of carbon monoxide, and the chemical pathway for its oxidation to form carbon dioxide; fourth, the adsorption of water. If times permits, methods for calculating free energies will be developed. Training content (objective, benefit and expected impact) The project will provide training in: (i) the use of density-functional techniques for studying surface processes; (ii) the use of massively parallel computation. This training is appropiate because the applicant's Ph.D. work has already give him experience in using other ab initio techniques for studying oxide surfaces. Links with industry / industrial relevance (22) The project will improve knowledge of the surfaces responsible for gas detection in commercial devices, and this will help to improve the cost-effectiveness of the devices. Fields of science natural scienceschemical sciencesinorganic chemistryinorganic compoundsnatural scienceschemical scienceselectrochemistryelectrolysisnatural scienceschemical sciencesinorganic chemistrypost-transition metals Programme(s) FP4-TMR - Specific research and technological development programme in the field of the training and mobility of researchers, 1994-1998 Topic(s) 0302 - Post-doctoral research training grants TC05 - Computational Chemistry & Modelling Call for proposal Data not available Funding Scheme RGI - Research grants (individual fellowships) Coordinator UNIVERSITY COLLEGE LONDON EU contribution No data Address 67-73,Riding House Street 67-73 W1P 7PP LONDON United Kingdom See on map Total cost No data
