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Aligning Electronic Energy Levels On The Anatase Tio2(101) Surface, Jun-Jie Zhao, Jun Cheng

Journal of Electrochemistry

As one of the most commonly-used materials for photocatalysis and solar energy conversion, titanium dioxide (TiO₂) has been extensively studied for more than 40 years. Its photoelectrochemical activity crucially depends on the band positions at the interface. In this work, the valence band maximum (VBM) and conduction band minimum (CBM) of a model TiO₂ surface are computed using the standard work function method at the level of Perdew-Burke-Ernzerhof (PBE) density functional, which are then converted to the scale of the standard hydrogen electrode (SHE) by subtracting the absolute SHE potential. Comparing with the rutile TiO₂(110) …