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CO2 electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight

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Abstract

Designing highly efficient electrocatalysts for electrochemical reduction of CO2 (ERC) to value-added chemicals is a better approach to balance carbon emission. In this paper, through density functional theory (DFT) calculation, we study the catalytic performance of the catalyst supported on nitrogen-doped carbon (NC) for the electrochemical reduction of CO2. We investigated anchoring a single transition metal atom on the NC, denoted as M@d-NC (M=Rh, Ir). The results show that Rh@d-NC shows the best performance in terms of both activity and stability, which is very favorable for methane production (* + CO2 + 8H+  → C*OOH + 7H+  → CO* + 6H+  → CHO* + 5H+  → CH2O* + 4H+  → CH3O* + 3H+  → CH3OH* + 2H+ → CH3* + H+  → * + CH4). By using the microkinetic model, the rate constants of CHO* → CH2O* on Rh@d-NC and CHO* → *CHOH on Ir@d-NC are obtained. It is confirmed that Rh@d-NC has high activity and selectivity for methane formation. These findings provide design guidelines for developing efficient carbon-based catalysts that could potentially extend ERC to fuels and chemicals.

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This work was financially supported by Undergraduate Training Programs for Innovation and Entrepreneurship of Shanxi Province and Shanxi Medical University.

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    Sibei Guo

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Guo, S. CO2 electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight. Theor Chem Acc 140, 78 (2021). https://doi.org/10.1007/s00214-021-02788-z

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