作者
Jiangxu Li, Hui Ma, Shaobo Feng, Sami Ullah, Ronghan Li, Junhua Dong, Dianzhong Li, Yiyi Li, Xing-Qiu Chen
发表日期
2017/4/24
期刊
arXiv preprint arXiv:1704.07043
简介
Topological nodal line (DNL) semimetals, formed by a closed loop of the inverted bands in the bulk, result in the nearly flat drumhead-like surface states with a high electronic density near the Fermi level. The high catalytic active sites associated with the high electronic densities, the good carrier mobility, and the proper thermodynamic stabilities with 0 are currently the prerequisites to seek the alternative candidates to precious platinum for catalyzing electrochemical hydrogen (HER) production from water. Within this context, it is natural to consider whether or not the DNLs are a good candidate for the HER because its non-trivial surface states provide a robust platform to activate possibly chemical reactions. Here, through first-principles calculations we reported on a new DNL TiSi-type family with a closed Dirac nodal line consisting of the linear band crossings in the = 0 plane. The hydrogen adsorption on the (010) and (110) surfaces yields the to be almost zero. The topological charge carries have been revealed to participate in this HER. The results are highlighting that TiSi not only is a promising catalyst for the HER but also paves 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.
引用总数
201720182019202020212022202320242617232219218
学术搜索中的文章
J Li, H Ma, S Feng, S Ullah, R Li, J Dong, D Li, Y Li… - arXiv preprint arXiv:1704.07043, 2017