The chemical transformation of CO2 not only mitigates the anthropogenic CO2 emission into the earth’s atmosphere but also produces carbon compounds that can be used as precursors for the production of chemicals and fuels. The activation and conversion of CO2 are achieved on multifunctional catalytic sites available at the metal/oxide interface by taking advantage of the synergy between the metal nanoparticles and oxide support. Here, we performed density functional theory (DFT) calculations, kinetic Monte Carlo (KMC) simulations and experimental measurements to study the ability of the metal/oxide interface to control the product selectivity of CO2 hydrogenation reaction. Our results show that PtCo/oxides (PtCo/TiO2, PtCo/CeO2 and PtCo/ZrO2) catalysts convert CO2 to carbon monoxide (CO) and methane (CH4) while Cu/oxides (Cu/TiO2, Cu/ZrO2 and Cu/ZnO) catalysts lead to the production of methanol (CH3OH). In general, the CO selectivity in CO2 hydrogenation is primarily determined by the binding energy of CO, while the CH3OH and CH4 selectivity is determined by the competition between the hydrogenation and C-O bond scission reactions of the HxCO intermediates at the metal/oxide interfacial sites.

Hydrogenation of CO2 to C1 (CO, CH4, CH3OH) molecules on oxide-supported catalysts

254th National Meeting (2017)

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