Metal

Adsorption

Chemical physics

Metallurgy

Materials science

Embedded system

Density functional theory

Molecule

Computer science

Physical chemistry

Thermodynamics

Physics

Nanotechnology

Organic chemistry

Diffusion

Surface diffusion

Oxygen

Atom (system on chip)

Computational chemistry

First principle

Chemistry

Journal of Material Science and Technology

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.

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