期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 9, 期 18, 页码 5281-5287出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b02286
关键词
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类别
资金
- science challenge project [TZ2018004]
- National Natural Science Foundation of China [51572016, U1530401, 11747167, 51861130360]
- Tianhe-2JK computing time award at the Beijing Computational Science Research Center (CSRC)
- DoE-BES, Division of Chemical Sciences, Geosciences and Biosciences [DE-SC0007347]
- Fundamental Research Funds for the Central Universities
- Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund [U1501501]
- Newton Advanced Fellowship [NAFR1180242]
We investigate the effect of adsorbates on the structure and photoabsorption of reduced TiO2 by first-principles calculations of rutile TiO2(110) in the presence of both titanium interstitials (Ti-int's) and adsorbed water or methanol. Our results show that while prefer to reside in deep inner layers when the surface is clean, they tend to diffuse toward the surface in the presence of water or methanol. This migration is due to the mutual stabilization of the adsorbates and Ti-int's defects in the near-surface region. We also find that adsorbed water/methanol changes the orbital character and localization sites of the excess electrons associated with the Ti-int. These results can explain why the adsorption of water and methanol enhances the photoabsorption of the reduced TiO2(110) surface.
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