Aligning electronic energy levels at the TiO2/H2O interface

被引:122
作者
Cheng, Jun [1 ]
Sprik, Michiel [1 ]
机构
[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
来源
PHYSICAL REVIEW B | 2010年 / 82卷 / 08期
基金
英国工程与自然科学研究理事会;
关键词
MOLECULAR-DYNAMICS; ACIDITY; SURFACE;
D O I
10.1103/PhysRevB.82.081406
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The electronic energy levels of a model titanium dioxide water interface computed using the Perdew-Burke-Ernzerhof (PBE) density functional are positioned relative to the normal hydrogen electrode and vacuum. As energy reference we use the solvation free energy of the H+ ion computed by reversible insertion of a proton in the aqueous part of the model system. The interaction with water raises the energy levels bringing the conduction-band edge in fair alignment with experiment. The error in the PBE band gap must therefore be largely attributed to underestimation of the ionization potential.
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页数:4
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