Density functional study on the interaction of Graphene-supported Nickel cluster with CO2 molecule

We try to use small size Ni cluster supported on graphitic material as an alternative for CO 2 hydrogenation catalyst. As an initial step, we study the ability of the supported Ni 4 cluster to interact with CO 2 molecule by means of density functional theory-based calculations. We find that strong CO2 adsorption can only be formed on top of the Ni 4 cluster site. Due to the strong Ni 4-CO 2 interaction, the CO 2 molecule is always adsorbed with a bidentate adsorption configuration on the Ni 4 cluster. The graphene surface and Ni 4-graphene interface cannot accommodate CO 2 chemisorption due to the weak graphene-CO 2 interaction.