电化学2017，Vol.23Issue(1)：45-52,8.DOI:10.13208/j.electrochem.160418
锐钛矿TiO2(101)表面电子能带结构的理论研究
Aligning Electronic Energy Levels on the Anatase TiO2(101) Surface
摘要
Abstract
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 photoeleetrochemieal 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 com puted 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 mtile TiO2 (110) surface,we find a similar upshift in the VBM and CBM upon the adsorption of water molecules on the anatase TiO2(101)surface,and the band gap error intrinsic to the PBE functional can be mainly attributable to mis-positioning of the VBM.In addition,in contrast to the finding on the mtile TiO2(110) surface that the adsorption of 1 monolayer water largely recovers the band alignment of the aqueous interface,our preliminary calculations indicate that on the anatase TiO2(101) surface there is a considerable difference between the simplified model with the adsorption of 1 monolayer water and the fully solvated interface,suggesting the necessity to include the water molecules beyond the first adsorption layer in order to realistically represent the anatase TiO2 water interface.关键词
锐钛矿/价带顶/导带底/电子能级排列/密度泛函理论Key words
anatase/valence band maximum/conduction band minimum/band alignment/density functional theory分类
化学化工引用本文复制引用
赵俊杰,程俊..锐钛矿TiO2(101)表面电子能带结构的理论研究[J].电化学,2017,23(1):45-52,8.基金项目
国家自然科学基金项目(No.21373166)资助 （No.21373166）
