Modification of Anatase TiO2 (101) Surface by Doping Rare Earth Yttrium

Abstract

Abstract: 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.

Key words: yttrium, anatase TiO₂(101) surface, oxygen vacancy, structure stability, density of state, first-principle

CLC Number:

O474
O469

ZHU Liyuan, WANG Zhiwen. Modification of Anatase TiO₂ (101) Surface by Doping Rare Earth Yttrium[J]. Journal of Synthetic Crystals, 2024, 53(2): 286-292.

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Modification of Anatase TiO₂ (101) Surface by Doping Rare Earth Yttrium

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