期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 6, 期 20, 页码 9623-9628出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8ta03481h
关键词
-
资金
- National Natural Science Foundation of China [51631004, 51422103]
Nitrogen fixation under mild conditions has been one of the most important issues and a long-standing challenge in chemistry. By means of density functional theory (DFT) calculations, an experimentally available 2D MoC6 was discovered as a nitrogen reduction reaction (NRR) electrocatalyst. Our results show that MoC6 with high stability can be prepared experimentally. In particular, MoC6 exhibits excellent catalytic activity for N-2 fixation at room temperature with a low potential of -0.54 V. The optimal active site, high utilization, selective stabilization of N2H* species and destabilization of the N2H* species is responsible for the high activity of MoC6. Our findings provide a rational strategy for nitrogen activation and ammonia production.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据