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

  • Lifu Zhang
  • Wanghui Zhao
  • Wenhua ZhangEmail author
  • Jing Chen
  • Zhenpeng HuEmail author
Research Article


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.


nitrogen reduction reaction single-atom catalyst first-principles calculation Gibbs free energy 


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This work was supported by the National Natural Science Foundation of China (Nos. 21773124 and 21473167), the Fundamental Research Funds for the Central Universities (No. WK3430000005), the Fok Ying Tung Education Foundation (No. 151008), and partially by the support of China Scholarship Council (CSC) (File No. 201706345015). The calculations were performed on the super-computing system in USTC-SCC, Tianjin-SCC and Guangzhou-SCC.

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© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.School of PhysicsNankai UniversityTianjinChina
  2. 2.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 PhysicsUniversity of Science and Technology of ChinaHefeiChina
  3. 3.Collaborative Innovation Center of Extreme OpticsShanxi UniversityTaiyuanChina

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