First Principles Study of Adsorption and Reaction of CO on SrTiO3 (100) Surface: the Role of Surface Oxygen Vacancies

• 作者: 张富春 张志勇 负江妮 闫军锋
• 来源期刊: 中国物理快报(英文版)
• 学科: 物理学
• 关键词: SrTiO3 第一原理计算 CO分子 表面氧 吸附能 反应 密度泛函理论 计算结果
• 年，卷（期）: 2010,（1）
• 页码范围: 206-209
• 页数: 4页
• 分类号: O561.3 TQ174.758
• 语种: 英文

摘要

The adsorption and reaction of CO on SrTiO3 (100) surface with and without surface oxygen vacancy are investigated by the first-principles calculation based on the density functional theory. The calculated results reveal that the oxygen vacancy site prefers to the activation of the C-O bond. The adsorption energies increase to 1.0855 and 0.3245eV for defect-CO and defect-OC orientations, respectively. Particularly the C-O bond is elongated by about 0.1285 ? in the defect-OC orientation compared with that in the Ti-OC one without surface oxygen vacancies. There is predominantly a chemisorption mechanism between the CO molecule and the surface in the defect-CO orientation.