We performed a combined experimental and theoretical study of CO2 adsorption on the Ni(110) surface with the aim of understanding the details of the molecule-surface interaction, thus identifying the adsorption sites and evaluating the relevant energy barriers in the adsorption and in the diffusion processes. In this contribution we mainly focus on the results of numerical simulations, performed within the framework of density functional theory using ab-initio pseudopotentials. We discuss the results obtained together with experimental data.
