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

Hairui Xing^1,2，Ping Hu^1,2，Shilei Li^1,2，Yegai Zuo¹，Jiayu Han¹，Xingjiang Hua¹，Kuaishe Wang^1,2，Fan Yang^1,2，Pengfa Feng^2,3，Tian Chang⁴

1. School of Metallurgy Engineering, Xi’an University of Architecture and Technology2. National and Local Joint Engineering Research Center for Functional Materials Processing, Xi’an University of Architecture and Technology3. Jinduicheng Molybdenum Co., Ltd.4. Northwest Institute for Non-ferrous Metal Research

摘 要：First-principle calculations,especially by the density functio nal 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 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.

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