首页|Rational design of superior catalysts from topological semimetals with nontrivial energy window

Rational design of superior catalysts from topological semimetals with nontrivial energy window

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Materials featuring topological energy bands and nontrivial surface states hold significant promise in unlocking unprecedented opportunities for innovating electrocatalytic mechanism.However,it remains a chal-lenge to realize superior topological catalysts which can carry both high catalytic activity and excellent catalytic stability.Here,we propose that a family of Ni-based binary materials hosting fantasying topological conjunct-nodal-point state and a large nontrivial energy window(NEWD)represents an ideal choice for such superior topological catalysts in hydrogen evolution reaction.The presence of conjunct-nodal-points ensures long Fermi arcs on the sur-face,thereby enabling an extremely high catalytic activity.The NEWD plays a crucial role in stabilizing the high catalytic activity against external perturbations,such as strain and electron/hole injection.The roles for conjunct-nodal-points and NEWD are substantiated by the observ-able weakening of catalytic performance during topologi-cal phase transitions,which result in the removal of the conjunct-nodal-points,NEWD and their corresponding long Fermi arcs.Our work unveils a hidden mechanism and opens a feasible route for developing superior quantum catalysts from novel topology point of view.

First-principles modelingTopological semimetalNontrivial surface statesHydrogen evolution reaction

Min Zhao、Li-Rong Wang、Wei Liu、Ming-Hang Li、Ying Liu、Xue-Fang Dai、Guo-Dong Liu、Xiao-Ming Zhang

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Key Laboratory of Reliability and Intelligence of Electrical Equipment,School of Materials Science and Engineering Manufacturing,Hebei University of Technology,Tianjin 300130,China

National Natural Science Foundation of ChinaOverseas Scientists Sponsorship Program of Hebei ProvinceState Key Laboratory of Reliability and Intelligence of Electrical Equipment of Hebei University of TechnologyS&T Program of Hebei

12274112C20210330EERI_PI2020009225676163GH

2024

10.1007/s12598-023-02574-9

稀有金属(英文版)
中国有色金属学会

稀有金属(英文版)

CSTPCDEI
影响因子：0.801
ISSN：1001-0521
年,卷(期)：2024.43(5)
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