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

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