To develop new earth-abundant electrocatalysts for CO2 reduction, we have used quantum mechanical calculations including solvation to uncover relationships between the composition of materials of interest and their strengths and weaknesses (i.e. rate, product selectivity, onset potential.) Among these are a series of cobalt pincer compounds and the (bpy)Mn(CO)3Br and (PoCoP)Ir(MeCN)H2 catalysts for the reduction of CO2 to CO and formate, respectively. In addition to specific reaction barriers on the catalyst, solvation, homoconjugation, and carbonation reactions outside the coordination sphere are also working to improve the selectivity and activity of these catalysts, and will be discussed.

Hydrogen evolution in the context of electrochemical CO2 reduction

249th National Meeting (2015)

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