The growing interest in renewable energy, coupled with the continuing rise of CO2 emissions from the burning of fossil fuels have focused considerable attention on artificial photosynthesis for the conversion of solar energy into valuable products. However, challenges remain in identifying effective catalysts for the CO2 reduction reaction (CO2RR). Catalysts often require very high overpotentials. They also exhibit low current densities while being susceptible to poisoning by the catalytic products or intermediates. Here we report on the mechanism of CO2 reduction using molecular electrocatalysts at a fundamental level using computational modeling techniques to direct catalyst synthesis and study. Electronic structure calculations are powerful tools, not just for computing critical intermediates, but also for obtaining a consistent analysis of the charges in bonding at each step in a catalytic cycle. Computational modeling provides the necessary information needed to identify rate-determining transition-states (kinetic) and critical intermediates (thermodynamic) that are involved in the conversion of CO2 into valuable products.

Computational study of molecular electrocatalysts for CO2 reduction

254th National Meeting (2017)

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