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 Hairui Xing;Ping Hu;Shilei Li;Yegai Zuo;Jiayu Han;Xingjiang Hua;Kuaishe Wang;Fan Yang;Pengfa Feng;Tian Chang

作者机构：School of Metallurgy EngineeringXi’an University of Architecture and TechnologyXi’an 710055China National and Local Joint Engineering Research Center for Functional Materials ProcessingXi’an University of Architecture and TechnologyXi’an 710055China Jinduicheng Molybdenum Co.Ltd.Xi’an710077China Northwest Institute for Non-ferrous Metal ResearchXi’an710016China 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：2021年第62卷第3期

页      面：180-194页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

基　　金：supported by the National Key R&D Program of China(Nos.2017YFB0305600 and 2017YFB0306000) the Fok Ying Tung Education Foundation(No.171101) the Youth Innovation Team of Shaanxi Universities(No.2019-2022) 

主　　题：First-principle calculations Density functional theory Oxygen Adsorption Diffusion Metal surfaces 

摘      要：First-principle calculations,especially by the density functio nal theory(DFT),is used to study the structure and properties of oxygen/metal *** of oxygen molecules or atoms on metal surfaces plays a key role in surface science and *** review is dedicated to the adsorption of oxygen molecules or atoms on metal surfaces and diffusion behavior from first-principle *** hope that this review can provide some useful contributions to understa nd 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.