CO2 conversion is an essential technology to develop a sustainable carbon economy for the present and the future. Many studies have focused extensively on the electrochemical conversion of CO2 into various useful chemicals. However, there is not yet a solution 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 electrochemical CO2-to-CO conversion by decreasing the overpotential by 0.4-0.5 V. We discovered the covalency-aided electrochemical 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 technology for electrochemical CO2 conversion.

Toward efficient electrochemical conversion of CO<sub>2</sub>: Catalyst design accelerated by simulation-based screening

248th National Meeting (2014)

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Toward efficient electrochemical conversion of CO2: Catalyst design accelerated by simulation-based screening

Toward efficient electrochemical conversion of CO₂: Catalyst design accelerated by simulation-based screening