Hydrogen evolution in the context of electrochemical CO_2 reduction

To develop new earth- abundant electrocatalysts for CO_2 redn., we have used quantum mech. calcns. including solvation to uncover relationships between the compn. of materials of interest and their strengths and weaknesses (i.e. rate, product selectivity, onset potential. Among these are a series of cobalt pincer compds. and the (bpy) Mn(CO)_3Br and (PoCoP) Ir(MeCN)H_2 catalysts for the redn. of CO_2 to CO and formate, resp. In addn. 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.