共 19 条
Aligning electronic energy levels at the TiO2/H2O interface
被引:122
作者:

Cheng, Jun
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h-index: 0
机构:
Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

Sprik, Michiel
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h-index: 0
机构:
Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
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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