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Updated: Aug 8, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
The important role of surface charge on a new mechanism of nitrogen reduction
Shuang Wu1,2, Huijie Liu1, Mengnan Qu1
1State Key Laboratory of Radiation Medicine and Protection, Collaborative Innovation Centre of Radiation Medicine of Jiangsu Higher Education Institutions, School for Radiological and Interdisciplinary Sciences, Soochow University, Suzhou 215123, China. sunqiao@suda.edu.cn.
Abstract:
The electrocatalytic nitrogen reduction reaction (NRR) is a green and sustainable approach for producing ammonia. Low-cost carbon-based materials are promising catalysts for the electrochemical NRR. Among them, Cu-N4-graphene is a unique catalytic substrate. Its catalytic performance for the NRR has remained unclear as N2 can only be physisorbed on such a substrate. In this work, we focus on the influence of an electronic environment on the electrocatalytic NRR. DFT computations reveal that the NN bond can be effectively activated at a surface charge density of -1.88 × 1014 e cm-2 on Cu-N4-graphene and further the NRR proceeds via an alternating hydrogenation pathway. This work offers a new insight into the mechanism of the electrocatalytic NRR and emphasizes the importance of environmental charges in the electrocatalytic process of the NRR.
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