Adsorption and diffusion of oxygen on metal surfaces studied by first-principle study: A review

• 作者: Hairui Xing Ping Hu Shilei Li Yegai Zuo Jiayu Han Xingjiang Hua Kuaishe Wang Fan Yang Pengfa Feng Tian Chang
• 来源期刊: 材料科学技术（英文版）
• 年，卷（期）: 2021,（3）
• 页码范围: 180-194
• 页数: 15页
• 语种: 英文

摘要

First-principle calculations,especially by the density functional theory (DFT),is used to study the structure and properties of oxygen/metal interfaces.Adsorption of oxygen molecules or atoms on metal surfaces plays a key role in surface science and technology.This review is dedicated to the adsorption of oxygen molecules or atoms on metal surfaces and diffusion behavior from first-principle investigation.We hope that this review can provide some useful contributions to understand the study of adsorption properties and diffusion behavior on a metal surface at an atomic-scale,especially for those interested in catalytic oxidation and application of corrosion.