DFT Calculation about Oxygen Vacancy to Promote Adsorption of a CO Molecule on Single Au‐Supported Titanium Dioxide

The properties and behavior of a single Au atom supported anatase TiO2(001) surface are calculated using density functional theory (DFT) methods. The structures and energies of adsorbed single Au on an anatase TiO2(001) surface with surface oxygen vacancy, as well as subsurface oxygen vacancy, are s...

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Veröffentlicht in:	physica status solidi (b) 2019-03, Vol.256 (3), p.n/a
Hauptverfasser:	Li, Lei, Li, Wenshi, Zhu, Canyan, Mao, Ling‐Feng
Format:	Artikel
Sprache:	eng
Schlagworte:	adsorption anatase TiO2 CO molecule oxygen vacancy surface
Online-Zugang:	Volltext
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