title: Zinc coverage dependent structure of PdZn surface alloy.
abstract: Catalytic performances of alloy and surface alloy are sensitive to the surface structures and composition. In this paper we present an overall survey of the surface structure of Pd(111) covered with different amount of Zn using Monte Carlo simulations. We demonstrate that the composition of PdZn surface alloy is Zn coverage dependent: the surface concentration of Zn increases with the increase of the deposited Zn. At one or multi-layer of zinc deposited Pd(111), a multilayer 1 : 1 PdZn surface alloy will be formed. Surface alloy islands dominated by palladium are formed at submonolayer Zn coverage. At very low zinc coverage, small palladium ensembles of 3 to 5 Pd atoms exist preferentially on the Pd(111) surface. Our simulated results which are consistent with the pertinent experiments indicate that the unusual high-temperature desorption peak of formaldehyde observed experimentally has likely originated from the small surface ensembles induced by deposited Zn.
authors.affiliation: Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University, China.
authors.forename: Xiang
authors.initials: X
authors.lastname: He
authors.forename: Yucheng
authors.initials: Y
authors.lastname: Huang
authors.forename: Zhao-Xu
authors.initials: ZX
authors.lastname: Chen
mesh_terms: D000497:Alloys / Q000737:chemistry*; D015394:Molecular Structure; D009010:Monte Carlo Method; D010165:Palladium / Q000737:chemistry*; D010316:Particle Size; D013499:Surface Properties; D015032:Zinc / Q000737:chemistry*
chemical_list: D000497:Alloys; D010165:Palladium; D015032:Zinc