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

•Review on adsorption and diffusion behavior of oxygen molecule or atom on metal surfaces by DFT.•Dissociative adsorption of oxygen molecule, adsorption characteristics of oxygen atom and defect surfaces are summarized.•Discussion on the diffusion process of oxygen from first-principles simulation.•Limitations of first-principle calculations on adsorption and diffusion are summarized. 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.