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 chemicalreactions, involving in fisher-tropsch reactions, and oxygen reduction reactions. In terms ofunderstanding the role of catalysis, these smallest bimetallic nanoparticles provide the simplestprototypes of Pd-Co bimetallic catalysts for different compositions. In this study, the effect ofLixO (x=1,2) on PdCo nanoalloys has been investigated comprehensively employing the densityfunctional theory (DFT) to identify the mechanism of structural, electronic, and energeticproperties of the studied species. Binding energies are calculated for stability analysis, whichis very important for nanoparticles. Results show that lithium oxides are generally adsorbed bycobalt sites on the Pd-Co substrate. This is important for determining active sites of the catalyticmaterial. Furthermore, the structures have low symmetric properties. Hence, this study mightprovide an initial structural evaluation step for future studies related to the possible new catalyticmaterial of Li-air batteries.