拓扑量子催化：TiSi家族的拓扑节线态和潜在催化析氢性能
Saved in:
| Published in | 中国科学：材料科学（英文版） Vol. 61; no. 1; pp. 23 - 29 |
|---|---|
| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
2018
|
| Subjects | |
| Online Access | Get full text |
| ISSN | 2095-8226 2199-4501 |
Cover
| Bibliography: | topological Dirac nodal line semimetals hydrogen evolution catalyst Topological nodal line（DNL） semimetals, a closed loop of the inverted bands in its bulk phases, result in the almost flat drumhead-like non-trivial surface states（DNSSs） with an unusually high electronic density near the Fermi level. High catalytic active sites generally associated with high electronic densities around the Fermi level, high carrier mobility and a close-to-zero free energy of the adsorbed state of hydrogen（？G_（H＊）≈0） are prerequisite to design alternative of precious platinum for catalyzing electrochemical hydrogen production from water. By combining these two aspects, it is natural to consider if the DNLs are a good candidate for the hydrogen evolution reaction（HER） or not because its DNSSs provide a robust platform to activate chemical reactions. Here, through first-principles calculations we reported a new DNL TiSi-type family, exhibiting a closed Dirac nodal line due to the linear band crossings in k_y=0 plane.The hydrogen adsorbed state on the surface yields ？G_（H＊） to be almost zero and the topological charge carries participate in HER. The results highlight a new routine to design topological quantum catalyst utilizing the topological DNL-induced surface bands as active sites, rather than edge sites-, vacancy-,dopant-, strain-, or heterostructure-created active sites. Jiangxu Li1, Hui Ma1,2, Qing Xie1,3, Shaobo Feng1, Sami Ullah1,3, Ronghan Li1, Junhua Dong2, Dianzhong Li1, Yiyi Li1, Xing-Qiu Chen1（1 Shenyang National Laboratory for Materials Science, the Institute of Metal Research, Chinese Academy of Sciences, School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China 2 Environmental Corrosion Center, the Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China 3 University of Chinese Academy of Sciences, Beijing 100049, China ） 10-1236/TB |
|---|---|
| ISSN: | 2095-8226 2199-4501 |