Topological quantum catalyst: Dirac nodal line states and a potential electrocatalyst of hydrogen evolution in the TiSi family

IMR OpenIR

	Topological quantum catalyst: Dirac nodal line states and a potential electrocatalyst of hydrogen evolution in the TiSi family
	Li, JX; Ma, H; Xie, Q; Feng, SB; Ullah, S; Li, RH; Dong, JH; Li, DZ; Li, YY; Chen, XQ; 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.
	2018
发表期刊	SCIENCE CHINA-MATERIALS
ISSN	2095-8226
卷号	61 期号:1 页码:23-29
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.
部门归属	[li, jiangxu ; ma, hui ; xie, qing ; feng, shaobo ; ullah, sami ; li, ronghan ; li, dianzhong ; li, yiyi ; chen, xing-qiu] univ sci & technol china, chinese acad sci, sch mat sci & engn, shenyang natl lab mat sci,inst met res, shenyang 110016, peoples r china ; [ma, hui ; dong, junhua] chinese acad sci, inst met res, environm corros ctr, shenyang 110016, peoples r china ; [xie, qing ; ullah, sami] univ chinese acad sci, beijing 100049, peoples r china
关键词	Transition-metals Weyl Fermion Semimetal Mos2 Surface Nanosheets Discovery Silicides Oxidation Crystals
学科领域	Materials Science, Multidisciplinary
资助者	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]
收录类别	SCI
语种	英语
WOS记录号	WOS:000428197000003
引用统计	被引频次：112[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/79601
专题	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.