This talk will summarize our recent work using computational quantum chemistry to study elementary reaction steps for energetically efficient multi-proton and multi-electron transfers to CO2 and other reaction intermediates. We will first introduce Pourbaix diagram descriptors as a way to identify energetically efficient pathways that satisfy Sabatier's principle. We will then show how computational schemes can be used to elucidate molecular CO2 reduction facilitated by homogeneous molecular catalysts, homogeneous inorganic catalysts, and N-doped nanocarbons and doped tin oxide materials. We will then critically assess different computational methods for calculating reaction barriers for hydride transfers to CO2 in aqueous solutions by comparing results from mixed explicit-continuum modeling and fully explicit solvation models modeled at 0 K and room temperature.

Computational searches for energetically efficient CO2 reduction reaction steps across chemical and materials space

255th National Meeting (2018)

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