Details of Grant 

EPSRC Reference:	GR/T18738/01
Title:	New modelling techniques for reducible transition metal oxides - Titania Nanostructures
Principal Investigator:	Mulheran, Dr PA
Other Investigators:
Researcher Co-Investigators:	Dr M Basham
Project Partners:	Los Alamos National Laboratory NMRC
Department:	Physics
Organisation:	University of Reading
Scheme:	Standard Research (Pre-FEC)
Starts:	01 October 2004	Ends:	31 December 2007	Value (£):	131,910
EPSRC Research Topic Classifications:	Materials Characterisation Materials Synthesis & Growth Surfaces & Interfaces
EPSRC Industrial Sector Classifications:	Manufacturing Chemicals
Related Grants:
Panel History:
Summary on Grant Application Form
In this project we shall develop new techniques to model the nanoscale morphology of reducible transition metal oxide crystals using titania as a model system. Nanoscale titania is an important technological material, having applications as a photocatalyst for energy and hydrogen production, a coating for self-cleaning windows, and a UV-protective agent in sunscreens where its safe use is still in doubt. The morphology of the nanocrystals dictates the number and type of the surface sites that are responsible for the processes that make the material useful, so its understanding and control is crucial for enhanced exploitation. However detailed understanding of the growth physics of this material is lacking due to its structural complexity. In this project a research student will use versatile atomistic models of titanic in combination with Temperature Accelerated Dynamics to address the key issues of how the nanocrystal morphology changes during growth and how varying the growth conditions affects this evolution. An experienced researcher will establish the computational tools necessary for the work. The research will be performed in close collaboration with internationally leading modelling experts and with Reading experimentalists who will be growing these crystals in a mass-selected gas-aggregation cluster source. It is anticipated that the project will stimulate future research into, and ultimate exploitation of, other nanoscale transition metal oxides.
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Organisation Website:	http://www.rdg.ac.uk