title: First principles study of oxygen adsorption and dissociation on the Pd/Au surface alloys.
abstract: The formation of Pd/Au surfaces and their catalytic performance toward oxygen dissociation were investigated using periodic density functional methods. We show that Pd can readily incorporate into the second layer of Au(100) and Au(111) substrates with the assistance of Au vacancies. Pd/Au(100) exhibits better catalytic activity toward oxygen dissociation than Pd/Au(111). Specifically, the sub-layer Pd atoms of Pd/Au(100) can promote the oxygen dissociation and stabilize the surface structure after adsorbing oxygen atoms. On the contrary, the sub-layer Pd atoms of Pd/Au(111) slightly hinder the oxygen dissociation.
authors.affiliation: School of Physical Science and Technology, Southwest University, Chongqing, 400715, PR China.
authors.forename: Tongyu
authors.initials: T
authors.lastname: Wang
authors.forename: Baihai
authors.initials: B
authors.lastname: Li
authors.forename: Jianhui
authors.initials: J
authors.lastname: Yang
authors.forename: Hong
authors.initials: H
authors.lastname: Chen
authors.forename: Liang
authors.initials: L
authors.lastname: Chen