Electrochemical CO Reduction to C Products on Single Nickel/Cobalt/Iron-Doped Graphitic Carbon Nitride: A DFT Study.

Electrocatalytic CO reduction reaction (CRR) is one of the most promising strategies to convert greenhouse gases to energy sources. Herein, the CRR was applied towards making C products (CO, HCOOH, CH OH, and CH ) on g-C N frameworks with single Ni, Co, and Fe introduction; this process was investigated by density functional theory. The structures of the electrocatalysts, CO adsorption configurations, and CO reduction mechanisms were systematically studied.