A first principles investigation of Bi2O3-modified TiO2 for visible light Activated photocatalysis: The role of TiO2 crystal form and the Bi3+ stereochemical lone pair
作者： Aoife Lucid , Anna Iwaszuk , Michael Nolan
DOI: 10.1016/J.MSSP.2014.01.005
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摘要: Abstract Modification of TiO2 with metal oxide nanoclusters is a novel strategy for the design new photocatalysts visible light activity. This paper presents first principles density functional theory (DFT) analysis effect modifying rutile (110) and anatase (101) (001) surfaces Bi2O3 on band gap nature photoexcited state. We show that modifications over unmodified depend crystal form: results in derived states shift valence upwards. On surfaces, there little due to modification nanoclusters, but an enhanced UV activity would be expected. Analysis electron hole localisation model state shows charge separation Bi2O3-modified not anatase. The Bi3+ lone-pair properties contrasts SnO-modified TiO2, consistent weaker lone pair compared SnO.
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