Topological quantum catalyst: Dirac nodal line states and a potential electrocatalyst of hydrogen evolution in the TiSi family
文献类型：期刊论文
| 作者 | Li, JX; Ma, H; Xie, Q; Feng, SB; Ullah, S; Li, RH; Dong, JH; Li, DZ; Li, YY; Chen, XQ |
| 刊名 | SCIENCE CHINA-MATERIALS
 |
| 出版日期 | 2018 |
| 卷号 | 61期号:1页码:23-29 |
| 关键词 | Transition-metals Weyl Fermion Semimetal Mos2 Surface Nanosheets Discovery Silicides Oxidation Crystals |
| ISSN号 | 2095-8226 |
| 英文摘要 | 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 (Delta G(H*)approximate to 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 Delta 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.; 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 (Delta G(H*)approximate to 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 Delta 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. |
| 学科主题 | Materials Science, Multidisciplinary |
| 语种 | 英语 |
| 资助机构 | National Science Fund for Distinguished Young Scholars [51725103]; National Natural Science Foundation of China [51671193, 51474202]; Science Challenging Project [TZ2016004]; special program for applied research of the NSFC-Guangdong Joint Fund (the second phase) [U1501501] |
| 公开日期 | 2018-06-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/79601]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Chen, XQ (reprint author), Univ Sci & Technol China, Chinese Acad Sci, Sch Mat Sci & Engn, Shenyang Natl Lab Mat Sci,Inst Met Res, Shenyang 110016, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Li, JX,Ma, H,Xie, Q,et al. Topological quantum catalyst: Dirac nodal line states and a potential electrocatalyst of hydrogen evolution in the TiSi family[J]. SCIENCE CHINA-MATERIALS,2018,61(1):23-29. |
| APA | Li, JX.,Ma, H.,Xie, Q.,Feng, SB.,Ullah, S.,...&Chen, XQ .(2018).Topological quantum catalyst: Dirac nodal line states and a potential electrocatalyst of hydrogen evolution in the TiSi family.SCIENCE CHINA-MATERIALS,61(1),23-29. |
| MLA | Li, JX,et al."Topological quantum catalyst: Dirac nodal line states and a potential electrocatalyst of hydrogen evolution in the TiSi family".SCIENCE CHINA-MATERIALS 61.1(2018):23-29. |
入库方式： OAI收割
来源：金属研究所
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