Toward efficient electrochemical conversion of CO_2: Catalyst design accelerated by simulation-based screening

Abstract

CO_2 conversion is an essential technol. to develop a sustainable carbon economy for the present and the future. Many studies have focused extensively on the electrochem. conversion of CO_2 into various useful chems. However, there is not yet a soln. sufficiently high enough efficiency and stability to demonstrate practical applicability. In this talk, we use high- throughput quantum mechanics (QM) catalyst screening (coupled with continuum description of solvation effects) to discover new catalysts expected improve the performance of the electrochem. CO_2-to-CO conversion by decreasing the overpotential by 0.4- 0.5 V. We discovered the covalency- aided electrochem. reaction (CAER) mechanism in which p- block dopants have a major effect on the modulating reaction energetics by imposing partial covalency into the metal catalysts, thereby enhancing their catalytic activity well beyond modulations arising from d- block dopants. We expect this work to provide useful insights to guide the development of a feasible strategy to overcome the limitations of current technol. for electrochem. CO_2 conversion.

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