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...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.展开更多
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)。
文摘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.
