Interaction of hydrogen with Pd- and co-decorated C24 fullerenes: Density functional theory study

Abstract

In this work, we have investigated the adsorption of a hydrogen atom and molecules on the Pd and Co-decorated C24 fullerenes by means of density functional theory. The hydrogen interaction mechanism with host cages by regarding the adsorption energy and charge density variations was studied. It is found that both Pd and Co atoms have a significant role to increase the adsorption energy as an exothermal process. This energy change is strongly dependent on the electrostatic potential variations around the Pd and Co atoms doped on the C24 fullerene. Also, the HOMO-LUMO gap (Eg) for C24 fullerene varies from 1.20 to 0.76 and 0.86eV, after decorations of Co and Pd atoms, respectively. More consideration such as thermodynamics parameter, electronic density of states, and charge density analysis are discussed in the context.