Ab initio (first principle) material modeling study on Lio adsorbed by palladium-cobalt (PdCo) nanoparticles

Abstract

PdCo subnanoalloys have been commonly used as a catalytic material in some important chemical<br />reactions, involving in fisher-tropsch reactions, and oxygen reduction reactions. In terms of<br />understanding the role of catalysis, these smallest bimetallic nanoparticles provide the simplest<br />prototypes of Pd-Co bimetallic catalysts for different compositions. In this study, the effect of<br />LixO (x=1,2) on PdCo nanoalloys has been investigated comprehensively employing the density<br />functional theory (DFT) to identify the mechanism of structural, electronic, and energetic<br />properties of the studied species. Binding energies are calculated for stability analysis, which<br />is very important for nanoparticles. Results show that lithium oxides are generally adsorbed by<br />cobalt sites on the Pd-Co substrate. This is important for determining active sites of the catalytic<br />material. Furthermore, the structures have low symmetric properties. Hence, this study might<br />provide an initial structural evaluation step for future studies related to the possible new catalytic<br />material of Li-air batteries.