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

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. (C) 2020 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.

Automated summary

First-principle calculations, particularly using density functional theory (DFT), are employed to investigate the structure and properties of oxygen/metal interfaces, specifically focusing on the adsorption and diffusion behavior of oxygen molecules or atoms on metal surfaces. This review aims to contribute to the understanding of adsorption properties and diffusion behavior on a metal surface at an atomic-scale, particularly for those interested in catalytic oxidation and corrosion applications.