Using first-principles calculations,the different doping structures and electronic properties of Y atom on anatase TiO2(101)surface were carefully studied to improve the photocatalytic activity of the surface.The results show that when Y atom is adsorbed on stoichiometric anatase TiO2(101)surface,the most stable adsorption site is between two 3-fold coordinated oxygen atoms.Meanwhile,when Y atom on anatase TiO2(101)surface with subsurface oxygen vacancy,the most stable adsorption site is between two 3-fold coordinated oxygen atoms that neighboring subsurface oxygen vacancy.In contrast,when Y atom on anatase TiO2(101)surface with surface oxygen vacancy,the most stable adsorption site is on the top of 3-fold coordinated titanium that neighboring surface oxygen vacancy.The charge density results show that Y atom can be stably adsorbed on anatase TiO2(101)surface.Furthermore,the density of states results show Y doped on the surface with surface oxygen vacancy can suppress the band gap from 1.67 eV to 1.44 eV,and induce extra impurity energy levels,which cause a fractional transition of electrons and improve surface photocatalytic ability.This study provides theoretical support for enhancing the surface photocatalytic ability of TiO2(101)by single atom Y doping.
关键词
钇/锐钛矿TiO2(101)表面/氧空位/结构稳定性/电子态密度/第一性原理
Key words
yttrium/anatase TiO2(101)surface/oxygen vacancy/structure stability/density of state/first-principle
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