铂二聚物与含氧缺位的锐钛矿(101)面作用的密度泛函研究
Interaction between Pt Dimers and the Anatase TiO2(101) with Oxygen Defect: A DFT Study
本文采用密度泛函理论的GGA/PW91方法对铂二聚物与含氧缺位的锐钛矿(101)面的相互作用进行了研究。结果表明：对含氧缺位的锐钛矿(101)表面结构优化与否在决定表面氧缺位的性质方面扮演着重要角色。对于铂的二聚物，本文分别考虑了其垂直或平行吸附在含氧缺位的锐钛矿(101)面两种构型。平行吸附构型比垂直吸附构型更加稳定。当铂吸附在优化后的锐钛矿(101)表面氧缺位上时，铂原子起到了聚集多余电子的作用，同时，氧缺位的存在，增强了铂原子与锐钛矿(101)面的相互作用。此外，当锐钛矿表面的氧缺位数量与吸附的铂原子数量等同时，铂原子不会在锐钛矿表面发生团聚，但当表面氧缺位的数量小于吸附的铂原子数量时，团聚便会发生，且氧缺位是形成团聚的中心。
he adsorption of Pt dimers on the defect anatase TiO2(101) surface has been studied using GGA/PW91 method based on density functional theory (DFT). The relaxation of reduced anatase TiO2(101) surface plays an essential role in determining the properties of surface oxygen vacancies. When the Pt dimer is deposited at the oxygen vacancy, it prefers being parallel to the TiO2 surface rather than be perpendicular to the surface. When Pt atoms sit at the surface oxygen vacancy，it can localized the excess electrons. The presence of the oxygen vacancy can also enhances the interaction between Pt and the anatase TiO2 (101) surface. On the reduced anatase TiO2(101) surface, no clustering occurs if the concentration of Pt atoms and vacancies are comparable. However, if the concentration of surface vacancies is smaller than that of Pt atoms, clustering is favored. The vacancies act as nucleation centers.
刘昌俊、韩优、葛庆峰
化学晶体学物理学
铂 锐钛矿 密度泛函 氧缺位
Pt anatase DFT oxygen vacancy
刘昌俊,韩优,葛庆峰.铂二聚物与含氧缺位的锐钛矿(101)面作用的密度泛函研究[EB/OL].(2007-03-29)[2025-08-16].http://www.paper.edu.cn/releasepaper/content/200703-577.点此复制
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