Concerns of climate change and long-term human sustainability have brought significant interest in the development of catalysts for CO2 conversion and utilization. Although reactions carried out in aqueous phase are more desirable than those in organic solvents by having simpler reaction designs, lower costs, and fewer environmental hazards, few processes in aqueous solution have been reported to efficiently convert CO2 in aqueous phase. We report that the ubiquitously used reducing agent, sodium borohydride (NaBH4), reacts with carbon dioxide (CO2) and bicarbonate (HCO3–) in aqueous solution to produce formate (HCO2–) in reactions that are competitive with H2 formation. This presentation will discuss a recent experimental and theoretical collaboration to understand this aqueous phase CO2 reduction process, with an emphasis on computational modeling of aqueous phase reactions with first principles quantum chemistry. These studies shed light on hydride transfer mechanisms for CO2 reduction in aqueous environments.

First-principles quantum chemical investigations on the selectivity of borohydride for carbon dioxide and bicarbonate reduction in protic conditions

249th National Meeting (2015)

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