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

Document Type: Original Research Paper


Department of Metallurgical and Materials Engineering, Gaziantep University, Üniversite Bulvar─▒, ┼×ehitkamil,Gaziantep, 27310, Turkey



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.