Details of Grant 

EPSRC Reference:	GR/L66212/01
Title:	COMPUTATIONAL AND STRUCTURAL STUDIES OF PROTON CONDUCTING MATERIALS
Principal Investigator:	Islam, Professor S
Other Investigators:	Gale, Dr J Chadwick, Professor A
Researcher Co-Investigators:
Project Partners:	British Gas
Department:	Chemistry
Organisation:	University of Surrey
Scheme:	Standard Research (Pre-FEC)
Starts:	12 January 1998	Ends:	11 April 2001	Value (£):	98,849
EPSRC Research Topic Classifications:
EPSRC Industrial Sector Classifications:	No relevance to Underpinning Sectors
Related Grants:
Panel History:
Summary on Grant Application Form
The project will study perovskite-structured metal oxides which are receiving much attention as high temperature proton conductors for electrolyte/sensor applications of environmental importance. Recent developments of new proton-conducting materials include the zirconium-based perovskites AZrO3 and the mixed system Sr2GaNb06. The current proposal will build on previous success with a combined programme of computational and EXAFS studies of these target perovskites which will establish three main themes. The first concerns detailed atomistic simulations (at Surrey) of the effects of doping and water incorporation. Second, materials synthesis and EXAFS studies will be carried out (at Kent/SRS) in conjunction with the simulations to elucidate the defect structure and the sites of the dopant ions. This will allow us to identify the most favourable dopants in relation to proton uptake and high proton conductivity. Finally, quantum mechanical techniques will be used (at Imperial) to examine proton migration and to predict for the first time hopping rates as a function of temperature. This powerful synergy of structural, simulation and ab initio techniques will provide fresh insight into these materials, aiding the rational design of more effective proton conductors. As far as we are aware, there is no equivalent study being undertaken in the UK or elsewhere.
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Organisation Website:	http://www.surrey.ac.uk