期刊
PHYSICAL REVIEW B
卷 82, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.081406
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资金
- EPSRC
- EPSRC [EP/F005636/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F005636/1] Funding Source: researchfish
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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