碳纳米管
电化学
催化作用
法拉第效率
钼
材料科学
密度泛函理论
碳纤维
氮气
产量(工程)
无机化学
化学工程
化学
纳米技术
电极
物理化学
有机化学
计算化学
复合数
工程类
冶金
复合材料
作者
Lei Shi,Guiling Ning,Ye Qi,Ruifang He,Ke Ren,Lirong Zheng,Jiaou Wang,Guiling Ning,Junwei Ye
标识
DOI:10.1021/acscatal.2c01293
摘要
Electrochemical N2 reduction reaction (ENRR) at ambient temperature is a futuristic method for the artificial synthesis of ammonia, but it is still not efficient enough to be applied on a large scale. Inspired by the molybdenum-containing nitrogen-fixing enzymes of rhizobia in nature, single Mo sites are predicted to serve as an effective catalyst for ENRR. Herein, B/N codoped porous carbon nanotube-supported single Mo site catalysts (Mo/BCN) were rationally designed and synthesized. Mo/BCN exhibits the highest catalytic activity toward N2 fixation to NH3 with a yield rate of 37.67 μg h–1 mgcat–1 and a faradaic efficiency of 13.27% in 0.1 M KOH, which is better than those of nonprecious metal electrocatalysts. Density functional theory and extended X-ray absorption fine structure analysis indicated that single-atom Mo sites could be anchored on BCN nanotubes and act as sufficient active sites for nitrogen reduction. The present work may provide a theoretical and experimental strategy for developing efficient single-atom catalysts for ENRR.
科研通智能强力驱动
Strongly Powered by AbleSci AI