Logo of Science Foundation Ireland  Logo of the Higher Education Authority, Ireland7 Capacities
Ireland's High-Performance Computing Centre | ICHEC
Home | News | Infrastructure | Outreach | Services | Research | Support | Education & Training | Consultancy | About Us | Login


Title:Charge Transfer in Cr Adsorption and Reactions at the Rutile TiO2(110) Surface
Authors:Nolan M., Mulley J.S. and Bennett R.A., 2009
Abstract: The rutile TiO2(110) surface has been doped with sub-monolayer metallic Cr, which oxidises and donates charge to specific surface Ti ions. X-Ray and ultra violet photoemission spectroscopy and first principles density functional theory with Hubbard U are used to assign the oxidation states of Cr and surface Ti and we find that Cr2+ forms on bridging oxygen ions and a 5-fold coordinated surface Ti atom is reduced to Ti3+ and the Cr ions readily react with oxygen (to Cr3+), which leads to depletion of surface Ti3+ 3d electrons.
ICHEC Project:Controlling Catalysis on TiO2 Surfaces: an Ab Initio Approach
Publication:Physical Chemistry Chemical Physics (2009) 11: 2156-2160
URL: http://dx.doi.org/10.1039/b819724e
Status: Published

return to publications list