摘要
为了掌握Y原子掺杂在锐钛矿TiO_(2)(101)表面的稳定吸附位置和电子结构变化,提高其表面光催化活性,本文利用基于密度泛函理论的第一性原理计算研究了Y原子掺杂在完美的、带有亚表层氧空位和带有表层氧空位的锐钛矿TiO_(2)(101)表面的结构稳定性和电子性能。结构优化和电荷密度结果表明,Y原子可以稳定吸附在三种不同的表面上。在完美表面吸附时,Y原子最稳定的吸附位置是两个三配位O原子之间的空位;与完美表面类似,在带有亚表层氧空位表面吸附时,Y原子最稳定吸附位置是与氧空位邻近的两个三配位O原子之间的空位;而在带有表层氧空位表面吸附时,Y原子则停留于氧空位邻近的四配位Ti原子位置上最稳定。电荷密度计算结果也表明Y原子与这三种表面结合非常稳固。电子态密度计算结果表明,在带有表层氧空位的锐钛矿TiO_(2)(101)表面引入Y原子会在费米面附近的带隙中引入缺陷态,带隙从1.67 eV降至1.44 eV,这有可能引起电子的分级跃迁,提高表面光催化能力。本文的研究为利用单原子Y掺杂提高TiO_(2)(101)表面光催化能力提供了理论支持。
Using first-principles calculations,the different doping structures and electronic properties of Y atom on anatase TiO_(2)(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 TiO_(2)(101)surface,the most stable adsorption site is between two 3-fold coordinated oxygen atoms.Meanwhile,when Y atom on anatase TiO_(2)(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 TiO_(2)(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 TiO_(2)(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 TiO_(2)(101)by single atom Y doping.
作者
朱黎原
王志文
ZHU Liyuan;WANG Zhiwen(College of Numerical Control Technology,Xinxiang Vocational and Technical College,Xinxiang 453000,China;College of Physics and Electronic Engineering,Zhengzhou Normal University,Zhengzhou 450044,China)
出处
《人工晶体学报》
CAS
北大核心
2024年第2期286-292,共7页
Journal of Synthetic Crystals
基金
国家自然科学基金(12204430)
河南省自然科学基金(222300420378)
教育部高等学校物理学类专业教学指导委员会固体物理教学研究项目(JZW-23-GT-05)。
