Global optimization and oxygen dissociation on polyicosahedral Ag32Cu6 core-shell cluster for alkaline fuel cells.

ABSTRACT: The structure of 38 atoms Ag-Cu cluster is studied by using a combination of a genetic algorithm global optimization technique and density functional theory (DFT) calculations. It is demonstrated that the truncated octahedral (TO) Ag32Cu6 core-shell cluster is less stable than the polyicosahedral (pIh) Ag32Cu6 core-shell cluster from the atomistic models and the DFT calculation shows an agreeable result, so the newfound pIh Ag32Cu6 core-shell cluster is further investigated for potential application for O2 dissociation in oxygen reduction reaction (ORR). The activation energy barrier for the O2 dissociation on pIh Ag32Cu6 core-shell cluster is 0.715 eV, where the d-band center is -3.395 eV and the density of states at the Fermi energy level is maximal for the favorable absorption site, ind

SUBMITTER: Zhang N 

PROVIDER: S-EPMC4493688 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature