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Research Article

gt-C3N4 coordinated single atom as an efficient electrocatalyst for nitrogen reduction reaction

Lifu Zhang1,2Wanghui Zhao2Wenhua Zhang2( )Jing Chen1,3Zhenpeng Hu1( )
School of Physics,Nankai University,Tianjin,300071,China;
Hefei National Laboratory for Physical Sciences at the Microscale,CAS Key Laboratory of Materials for Energy Conversion and Synergetic Innovation Centre of Quantum Information & Quantum Physics, University of Science and Technology of China,Hefei,230026,China;
Collaborative Innovation Center of Extreme Optics,Shanxi University,Taiyuan,030006,China;
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Graphical Abstract


The electrochemical reduction of nitrogen to ammonia is a promising way to produce ammonia at mild condition. The design and preparation of an efficient catalyst with high ammonia selectivity is critical for the real applications. In this work, a series of transition metal (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, and Cd) atoms supported by gt-C3N4 (TM/gt-C3N4) are investigated as electrocatalysts for the nitrogen reduction reaction (NRR) based on density functional calculations. It is found that Mo/gt-C3N4 with a limiting potential of -0.82 V is the best catalyst for standing-on adsorbed N2 cases. While for lying-on adsorbed N2 cases, V/gt-C3N4 with a limiting potential of -0.79 V is better than other materials. It is believed that this work provides several promising candidates for the non-noble metal electrocatalysts for NRR at mild condition.

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12274_2019_2378_MOESM1_ESM.pdf (2.8 MB)
Nano Research
Pages 1181-1186
Cite this article:
Zhang L, Zhao W, Zhang W, et al. gt-C3N4 coordinated single atom as an efficient electrocatalyst for nitrogen reduction reaction. Nano Research, 2019, 12(5): 1181-1186.






Web of Science






Received: 20 December 2018
Revised: 22 February 2019
Accepted: 12 March 2019
Published: 29 March 2019
© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2019