Nitrogen-doped graphene has become an important support to stabilize single atoms of transition metal elements because of the porphyrin-like structure. Such novel systems draw many interesting explorations of their catalytic activities. Single atom catalysts consisting of atomically dispersed transition metal elements on carbon support are promising materials for electrochemical CO2 reduction. In atomically dispersed Ni, it has been shown that the generation of *COOH is the rate limiting step, and the overpotential remains relatively high at 0.61 eV. However, we recently found that a system of dispersed Fe atoms not only increase the stability of the intermediate *COOH but also weakens CO binding, resulting in a low overpotential. In this work, we will systematically examine the electronic structures of Fe, Co, Ni embedded on graphene with different nitrogen doping levels and explain the difference in catalytic activities  observed in different systems.

Activities of single-atom Fe, Co, Ni embedded on nitrogen-doped graphene for CO<sub>2</sub> reduction: Theoretical study

2019 Fall National Meeting

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Activities of single-atom Fe, Co, Ni embedded on nitrogen-doped graphene for CO2 reduction: Theoretical study

Activities of single-atom Fe, Co, Ni embedded on nitrogen-doped graphene for CO₂ reduction: Theoretical study