There is great interest in CO2 reduction processes that occur in aqueous solutions because aqueous solutions normally bring lower costs, fewer environmental hazards, and simpler reaction designs than processes carried out in non-aqueous solutions such as acetonitrile. We report progress in efforts to understand how sodium borohydride (NaBH4), the widely used chemical reducing agent, can effectively reduce CO2 in aqueous solution to produce formate (HCO2–) in water. We will provide an overview of this chemistry, and our progress in understanding how to model how to model aqueous phase CO2 reduction processes. The presentation with critically evaluate that can be used to model aqueous phase reaction pathways and how to obtain reliably accurate barrier heights from computational quantum chemistry.

First-principles investigations of aqueous phase CO2 reduction by borohydrides

251st National Meeting (2016)

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