Density functional theory calculations of carbon monoxide adsorption on activated carbon loaded with cuprous salt

In the paper, the density functional theory and the cluster model approach have been applied to study complex adsorption of carbon monoxide on activated carbon loaded with cuprous salt. The adsorption sites of bridge, top and hole on activated carbon have been modeled by C₁₆H₁₀, C ₁₃H₉ and C₁₂H₁₂ clusters. The results show that adsorption of carbon monoxide on activated carbon loaded with Cu(I) is due to the interaction of π-complexation between Cu(I) and carbon monoxide. Cu(I) is stabilized strongly at the bridge site and top site of the cluster surfaces. One Cu(I) can adsorb one or two carbon monoxide molecules, with adsorption energy from 50 to 60 kJ/mol, which is much greater than the physical adsorption energy (9.15 kJ/mol) of carbon monoxide on activated carbon. Such energies are both in agreement with available experimental data. DFT is validated as a reliable approach to explain the adsorption of carbon monoxide on activated carbon loaded with Cu(I), which supplies a theoretical basis for the further studies on activated carbon loaded with cuprous salt.