研究目的
Investigating the effect of oxygen vacancies on the stability and adsorption properties of a single Au atom supported on anatase TiO2(001) surface for CO molecule adsorption.
研究成果
The surface oxygen vacancy adjacent to the adsorbed atomic Au increased the stability of atomic Au and further improved the adsorption of CO molecules. This characteristic could be attributed to oxygen vacancies above resulting in the presence of the charge reservoir in atomic Au, in which the more negative valence state activated the carbon monoxide to bind strongly with substrate.
研究不足
The traditional DFT always underestimated the bandgap of semiconductors, and the on-site Coulomb correction was applied to 3d orbital electrons to improve the bandgap at 2.76 eV in pure rutile TiO2, although it is still lower than the experimental value of 3.0 eV.
1：Experimental Design and Method Selection:
Density functional theory (DFT) methods were used to calculate the properties and behavior of a single Au atom supported on anatase TiO2(001) surface with surface and subsurface oxygen vacancies.
2：Sample Selection and Data Sources:
The TiO2(001) support was built by a 3x3 supercell with five atomic layers (125 atoms in total).
3：List of Experimental Equipment and Materials:
Vienna ab initio simulation package with projector augmented wave pseudopotentials was used for calculations.
4：Experimental Procedures and Operational Workflow:
All ions were allowed to relax at the tolerance of 10^-5 eV atom^-1 for the energy convergence and less than 0.01 eV ?^-1 to minimize the force on each atom.
5：01 eV ?^-1 to minimize the force on each atom.
Data Analysis Methods:
5. Data Analysis 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, were systematically determined.
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