Ab-initio calculations of CO2 adsorption on nonpolar (100) ZnO surface

Abstract

In this paper, the ab-initio calculations of the CO2 molecule adsorption on the nonpolar ZnO surface were carried out in order to find the equilibrium configuration of the adsorbed molecule, as well as we studied the effect of impurity concentration and the presence of native point defects onto binding energy of molecule. Also, the potential for-mation of a new molecular complex is considered. All results were compared with known experimental data.