Trellises of Molecular Oxygen on Anatase TiO2(101)
نویسندگان
چکیده
منابع مشابه
DFT Study on Oxygen-Vacancy Stability in Rutile/Anatase TiO2: Effect of Cationic Substitutions
In this study, a full-potential density functional theory was used to investigate the effects of Ti substitution by different cations. In both rutile and anatase, Ti atom was replaced by Ce, Au, Sn, Ag, Mo, Nb, Zr, and Y. Phase stability, electronic structure and formation energy of oxygen vacancy were compared for rutile and anatase. The results indicated that substitution of Ce and Zr increas...
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The interaction between water and the TiO2 anatase (101) surface with a subsurface VO is studied using first-principles calculations. Upon water adsorption, the relative stability of the subsurface and surface VO reverses. The surface VO becomes energetically more stable than its subsurface counterpart, which induces VO to migrate from the subsurface to the surface with a very low energy barrie...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2019
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.9b04314