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Chemisorption and decomposition of CO2 on Ni(110) surface have been studied by means of spin-polarized density functional theory calculations. Several possible CO2/Ni(110) conformations with similar adsorption energies were found. The bonding nature of the adsorbed CO2 was further analyzed on the basis of partial density of states (PDOS) and effective bond order (EBO) results, indicating the enhanced...
Carbon dioxide stability on the nickel low-index surfaces has been studied by means of van der Waals corrected spin-polarized density functional theory. A number of possible CO2/Nisurface conformations with negative adsorption energy were identified. The partial density of states combined with the effective bond order results indicate significant activation of the CO bond by enhanced charge transfer...
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