期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 112, 期 24, 页码 3867-3873出版社
WILEY
DOI: 10.1002/qua.24289
关键词
titanium dioxide; anatase; density of states; absorption spectrum; partial charge density
类别
资金
- South Dakota Governor's Office of Economic Development
- NSF [EPS0903804]
- DOE, BES-Chemical Sciences
- NERSC [DE-AC02-05CH11231, 85213]
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 TiO2 crystals. We set up a periodic model of Ti32O64 center dot 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 Ti30Me2O64 center dot 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. (C) 2012 Wiley Periodicals, Inc.
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