title: The stability and catalytic activity of W13@Pt42core-shell structure.
abstract: This paper reports a study of the electronic properties, structural stability and catalytic activity of the W13@Pt42core-shell structure using the First-principles calculations. The degree of corrosion of W13@Pt42core-shell structure is simulated in acid solutions and through molecular absorption. The absorption energy of OH for this structure is lower than that for Pt55, which inhibits the poison effect of O containing intermediate. Furthermore we present the optimal path of oxygen reduction reaction catalyzed by W13@Pt42. Corresponding to the process of O molecular decomposition, the rate-limiting step of oxygen reduction reaction catalyzed by W13@Pt42is 0.386 eV, which is lower than that for Pt55 of 0.5 eV. In addition by alloying with W, the core-shell structure reduces the consumption of Pt and enhances the catalytic efficiency, so W13@Pt42has a promising perspective of industrial application.
authors.affiliation: Department of Physics, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Jin-Rong
authors.initials: JR
authors.lastname: Huo
authors.affiliation: Department of Physics, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Xiao-Xu
authors.initials: XX
authors.lastname: Wang
authors.affiliation: Department of Physics, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Lu
authors.initials: L
authors.lastname: Li
authors.affiliation: Department of Physics, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Hai-Xia
authors.initials: HX
authors.lastname: Cheng
authors.affiliation: Corrosion and Protection Center, Key Laboratory for Environmental Fracture (MOE), University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Yan-Jing
authors.initials: YJ
authors.lastname: Su
authors.affiliation: Department of Physics, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Ping
authors.initials: P
authors.lastname: Qian