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

被引:0
作者
Lifu Zhang
Wanghui Zhao
Wenhua Zhang
Jing Chen
Zhenpeng Hu
机构
[1] Nankai University,School of Physics
[2] University of Science and Technology of 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
[3] Shanxi University,Collaborative Innovation Center of Extreme Optics
来源
Nano Research | 2019年 / 12卷
关键词
nitrogen reduction reaction; single-atom catalyst; first-principles calculation; Gibbs free energy;
D O I
暂无
中图分类号
学科分类号
摘要
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. [graphic not available: see fulltext]
引用
收藏
页码:1181 / 1186
页数:5
相关论文
共 275 条
[1]  
Smil V(1999)Detonator of the population explosion Nature 400 415-639
[2]  
Erisman J W(2008)How a century of ammonia synthesis changed the world Nat. Geosci. 1 636-9166
[3]  
Sutton M A(2016)On the mechanism of electrochemical ammonia synthesis on the Ru catalyst Phys. Chem. Chem. Phys. 18 9161-3012
[4]  
Galloway J(1996)Mechanism of molybdenum nitrogenase Chem. Rev. 96 2983-26
[5]  
Klimont Z(2000)Structure sensitivity of supported ruthenium catalysts for ammonia synthesis J. Mol. Catal. A-Chem. 163 19-1253
[6]  
Winiwarter W(1983)Primary steps in catalytic synthesis of ammonia J. Vac. Sci. Technol. A 1 1247-252
[7]  
Back S(1994)Ammonia synthesis kinetics: Surface chemistry, rate expressions, and kinetic analysis Top. Catal. 1 233-414
[8]  
Jung Y(1994)Ammonia synthesis: The bellwether reaction in heterogeneous catalysis Top. Catal. 1 405-2698
[9]  
Burgess B K(2017)Au sub-nanoclusters on TiO Adv. Mater. 29 1606550-8544
[10]  
Lowe D J(2018) toward highly efficient and selective electrocatalyst for N ACS Catal. 8 2693-1074