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Computational modeling of wet TiO 2 (001) anatase surfaces functionalized by transition metal doping
Author(s) -
Zhang Yuchi,
Kilin Dmitri S.
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24289
Subject(s) - anatase , photocatalysis , materials science , doping , density functional theory , nanostructure , titanium dioxide , band gap , nanomaterials , nanotechnology , transition metal , visible spectrum , chemical physics , computational chemistry , chemistry , catalysis , optoelectronics , composite material , biochemistry
Titanium dioxide anatase nanostructure is a photocatalyst under UV light. Our objective is to discover proper surface and functionalization, which facilitate the efficiency of photocatalytic water splitting on TiO 2 crystals. We set up a periodic model of Ti 32 O 64 ·8H 2 O as the neutral structure and expose the (001) crystallographic surface as it is more reactive. Using platinum, cobalt, and ruthenium to dope in the (001) crystallographic surface and get Ti 30 Me 2 O 64 ·8H 2 O, which Me stands for either Pt, Co, or Ru. Based on density functional theory and Perdue Burke Ernzerhof functional (PBE) we calculate and optimize the doped nanostructures using VASP software. Through their density of states, we can analyze the possibility of charge transfer at the crystal surface and compare how the doping elements affect the charge transfer direction. A comparison of the computed absorption spectra and the charge density of the doping nanostructures help us in better understanding of the possibility of the bandgap tuning in photocatalytic energy nanomaterials. © 2012 Wiley Periodicals, Inc.