Theoretical Screening of Single Transition Metal Atoms Embedded in MXene Defects as Superior Electrocatalyst of Nitrogen Reduction Reaction

• Published in: Small methods Vol. 3; no. 11
• Main Authors: Li, Lei, Wang, Xingyong, Guo, Haoran, Yao, Ge, Yu, Haibo, Tian, Ziqi, Li, Baihai, Chen, Liang
• Format: Journal Article
• Language: English
• Published: 01.11.2019
• Subjects: defective MXene; density functional theory; electrochemical nitrogen reduction; single‐atom catalysts

The MXene‐supported single transition metal systems have been reported as promising electrocatalysts for hydrogen evolution reaction (HER) and carbon dioxide reduction reaction. Herein, the potential performance of MXene‐based catalysts was explored on nitrogen reduction reaction (NRR). Density func...