The conversion of CO2 (by hydrogen) to fuels not only mitigates its emission into the Earth’s atmosphere but also produces commodity chemicals that can be used either as fuels or as precursors in many industrial chemical processes. Because of the inert nature of CO2, its activation and catalytic transformation to fuels is achieved by taking advantage of the synergy between metal and oxide support using metal/oxide catalysts. Here, density functional theory (DFT) calculations and kinetic Monte Carlo (KMC) simulations were coupled with experimental measurements to study the CO2 hydrogenation to CH3OH on Cu/oxide catalysts. The results show that the activation of CO2 and its hydrogenation to CH3OH occur at the Cu/oxide interfacial sites. Furthermore, our results show that TiO2 and ZrO2 help to promote methanol synthesis on Cu via carboxyl (HOCO) intermediate while ZnO promote methanol synthesis on Cu via and the formate (HCOO) intermediate.

CO2 hydrogenation to CH3OH on Cu/oxide catalysts

255th National Meeting (2018)

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