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Updated: Dec 23, 2025
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Theoretical screening of single atoms anchored on defective graphene for electrocatalytic N2 reduction reactions: a
Pingping Liu1, Cheng Fu, Yafei Li
1Jiangsu Key Laboratory of Biofunctional Materials, School of Chemistry and Materials Science, Jiangsu Key Lab for NSLSCS, Nanjing Normal University, Nanjing 210097, China. liyafei@njnu.edu.cn weihaiyan@njnu.edu.cn.
Abstract:
The reduction of molecular dinitrogen (N2) to ammonia (NH3) under mild conditions is attractive due to the wide application of ammonia. In this work, we systematically investigated a series of single metal atoms including Sc to Zn, Mo, Ru, Rh, Pd and Ag anchored on defective graphene sheets for the N2 reduction reaction (NRR) by density functional theory computations. Our calculations revealed that single Mo embedded on nitrogen doped divacancy 555-777 graphene exhibits excellent catalytic performance for the NRR, with low overpotentials of 0.32 V for MoC1N2@555-777 graphene and 0.41 V for MoN3@555-777 graphene. In particular, the removal of produced ammonia from the catalyst surface is a rapid process with a free energy change of less than 0.50 eV. Our study provides a useful guideline for further developing highly effective SACs based on defective graphene for electrochemical reduction reactions.
