期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 24, 期 69, 页码 18479-18486出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201804686
关键词
density functional calculations; electrocatalysis; hydrogen evolution reaction; MXene; transition metal carbonitrides
资金
- National Natural Science Foundation of China [51561022, 51861023, 11604249]
- Fok Ying-Tong Education Foundation for Young Teachers in the Higher Education Institutions of China [161008]
- Foundation of the State Key Laboratory of Optical Fiber and Cable Manufacture Technology [SKLD1602]
- foundation of the state key laboratory of refractories and metallurgy
- Fundamental Research Funds for the Central Universities
- State Key Laboratory of Silicate Materials for Architectures
- Xiamen University
Developing highly active, non-noble-metal H-2-evolution catalysts is appealing yet still remains a great challenge in the field of electrocatalytic and photocatalytic H-2 production. In this work, high quality transition-metal carbonitrides M3CN (MXene) are investigated using well-defined density functional theory (DFT) calculations. The structural configurations, H-adsorption free energy (Delta G(H)) and charge transfer for bare, surface-terminated and transition-metal (TM)-modified M3CNO2 are systematically studied. The calculated results indicate that all bare transition metal carbonitrides exhibit strong binding between H atom and catalysts. In addition, only Ti3CNO2 and Nb3CNO2 have the potential to be HER active catalysts based on the Delta G(H) results. In an attempt to overcome poor HER activity limitations, we apply O as well as OH mixed groups and TMs modification on the Ti3CNO2 surface for tuning HER activity, and a significant improvement of HER activity is observed. Overall, this work presents in-depth investigations for transition-metal carbonitrides (MXene) and opens up new designs for robust metal carbonitrides as noble-metal-free cocatalysts for highly efficient and low-cost MXene-based nanocomposites for water splitting applications.
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