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.