CoTCNQ as a Catalyst for CO2 Electroreduction: A First Principles r2SCAN Meta-GGA Investigation

Oliver J Conquest1, Yijiao Jiang2, Catherine Stampfl1

  • 1School of Physics, The University of Sydney, Sydney, New South Wales, Australia.

PubMed
Summary

Cobalt-coordinated tetracyanoquinodimethane (R-CoTCNQ) shows promise as a catalyst for carbon dioxide electroreduction (CO2ERR). First principles calculations predict it can yield formic acid or formaldehyde, depending on electrode potential.

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