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

Publication

Title:Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis
Authors:M Nolan, 2011
Abstract: In recent experiments Tada et al. have shown that TiO2 surfaces modified with iron oxide display visible light photocatalytic activity. This paper presents first principles simulations of iron oxide clusters adsorbed at the rutile TiO2 (110) surface to elucidate the origin of the visible light photocatalytic activity of iron oxide modified TiO2. Small iron oxide clusters adsorb at rutile (110) surface and their presence shifts the valence band so that the band gap of the composite is narrowed towards the visible, thus confirming the origin of the visible light activity of this composite material. The presence of iron oxide at the TiO2 surface leads to charge separation, which is the origin of enhanced photocatalytic efficiency, consistent with experimental photoluminesence and photocurrent data. Surface modification of a metal oxide is thus an interesting route in the development of visible light photocatalytic materials.
ICHEC Project:EMOIN: Engineering Metal Oxide Interfaces
Publication:Physical Chemistry Chemical Physics 2011, vol. 13, p. 18194 DOI: 10.1039/C1CP21418G
URL: http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c1cp21418g
Status: Submitted

return to publications list