CO2 stability on the Ni low-index surfaces: van der Waals corrected DFT analysis

• Van der Waals corrected DFT calculations were carried out.
• Adsorption and decomposition of CO2 on the Ni low-indexed surfaces were studied.
• Dispersive interaction remarkably increases stability of CO2 adsorbed on Ni surfaces.
• Potential energy diagrams for the Ni low-indexed surfaces were created.

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 and shift of the antibonding molecular orbital below the Fermi level. On the basis of the potential energy diagrams, high mobility of CO2δ − moiety on the Ni low-index surfaces and thermodynamic preference for decomposition of CO2 to surface bound CO and O were predicted. The Ni(100) surface was found to be the most efficient in terms of CO2 conversion to CO and O.

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