The catalytic adsorption and dissociation of carbon dioxide on a double icosahedral Ru19 nanocluster – A theoretical study

Using density-functional theory, we investigated the adsorption and dissociation of CO2 on Ru19 clusters of nm size. According to our results, the CO2 molecule adsorbed on the rhombus-center region of a double icosahedral Ru19 nanocluster has the largest adsorption energy, −1.48 eV, and the greatest elongation of C–O bond. Dissociating the first C–O bond of a CO2 molecule we got a reaction barrier of 0.78 eV, smaller than that of adsorbed on otherwise octahedral and low-symmetry Ru19 cluster structures. To understand the electronic properties, we calculated the electron localization functions and local densities of states, and the result was explicable.