Carbon dioxide (CO2) recycle as a feedstock for producing chemicals contributes to alleviate global climate changes caused by the increasing CO2 emissions. Hydrogenation of CO2 to synthesize carbon monoxide and/or methanol has attracted considerable interests. Here, we presented a combined density functional theory (DFT) and Kinetic Monte Carlo (KMC) simulation to study the conversion of CO2 and H2 to methanol on various Metal-Oxide systems. The results pinpoint the effects of doping on the reaction pathways, the possible intermediates and transition states. The descriptors are identified, which can describe the catalytic activity and therefore are useful for the rational design of better of catalysts for CO2 reduction. The present work provided in-depth understanding of CO2 conversion, which established a strong basis to develope the descriptor-based method for rational screening of complex catalysts at a theoretical level.

Mechanistic study of CO2 reduction on metal-oxide catalysts

2019 Spring National Meeting

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