title: Tailoring of Pd-Pt bimetallic clusters with high stability for oxygen reduction reaction.
abstract: The composition-dependent equilibrium structure and thermal stability of Pd-Pt clusters with the size of 55 atoms, and CO, O, OH, and O(2) adsorption on these clusters have been studied using molecular simulation based on the Gupta empirical potential and density functional theory (DFT) calculations. It is found that Pd(43)Pt(12) with a three-shell onionlike structure (TS-cluster) exhibits the highest relative stability in both DFT and Gupta levels and also the highest melting point at the Gupta level among these Pd-Pt clusters. In addition, the Pd(43)Pt(12) TS-cluster possesses the weakest CO, O, OH, and O(2) adsorption strength, compared to the Pt(55), Pd(55), and Pd(13)Pt(42) clusters, indicating good catalytic activities toward the oxygen reduction reaction (ORR) among these Pd-Pt clusters considered. We expect that this kind of DFT-guided strategy by controlling the composition could provide a simple way for possibly searching new electrocatalysts.
authors.affiliation: Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, PR China. chengdj@mail.buct.edu.cn
authors.forename: Daojian
authors.initials: D
authors.lastname: Cheng
authors.forename: Wenchuan
authors.initials: W
authors.lastname: Wang
mesh_terms: D000327:Adsorption; D002384:Catalysis; D004355:Drug Stability; D053768:Metal Nanoparticles / Q000737:chemistry; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry / Q000378:metabolism*; D010165:Palladium / Q000737:chemistry* / Q000378:metabolism / Q000493:pharmacokinetics; D010984:Platinum / Q000737:chemistry* / Q000378:metabolism / Q000493:pharmacokinetics; D013499:Surface Properties
chemical_list: D010984:Platinum; D010165:Palladium; D010100:Oxygen