@article{Zhang2019, 
author = {Lifu Zhang and Wanghui Zhao and Wenhua Zhang and Jing Chen and Zhenpeng Hu},
title = {gt-C3N4 coordinated single atom as an efficient electrocatalyst for nitrogen reduction reaction},
year = {2019},
journal = {Nano Research},
volume = {12},
number = {5},
pages = {1181-1186},
keywords = {single-atom catalyst, first-principles calculation, nitrogen reduction reaction, Gibbs free energy},
url = {https://www.sciopen.com/article/10.1007/s12274-019-2378-8},
doi = {10.1007/s12274-019-2378-8},
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.}
}