Type-II Weyl fermion induced hydrogen adsorption in a two-dimensional electride [Ca2N]+·e−

He, Zeqing; Meng, Weizhen; Liu, Ying; Zhang, Xiaoming; Liu, Guodong

doi:10.1039/d2ta01967a

Cited by 6 publications

(5 citation statements)

References 31 publications

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Section: Resultssupporting

confidence: 73%

“…In other words, the energy window of the surface state passing through the Fermi level is closely related to the Gibbs free energy. This result has also been confirmed in other materials such as PtGa 33 and electride Ca 2 N. 52 Subsequently, we applied À5% to 5% strains along the k z direction for the Mg 3 Bi 2 compound. The finding is that the crossing point (P) is extremely insensitive to strain, as shown in Fig.…”

Section: Catalytic Performancesupporting

confidence: 78%

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Drumhead surface states promoted hydrogen evolution reactions in type-II nodal-line topological catalyst Mg₃Bi₂

Zhao,

Meng,

Wang

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultssupporting

confidence: 73%

Section: Catalytic Performancesupporting

confidence: 78%

Drumhead surface states promoted hydrogen evolution reactions in type-II nodal-line topological catalyst Mg₃Bi₂

Zhao,

Meng,

Wang

et al. 2023

Phys. Chem. Chem. Phys.

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“…The last few years have seen research in this field with a focus on developing efficient topological material catalysts for hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and reduction. [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] To date, the topological catalyst has become a new frontier in both chemistry and materials science.…”

Section: Comentioning

confidence: 99%

Topological catalysis in the language of chemistry

Yang¹,

Zhang²,

Sun³

et al. 2023

TIMS

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Topological phases of matter are an active research topic because of their multiple applications, including in quantum computers and energy-efficient devices. The last decade has witnessed a growing interest in experimental chemistry-heterogeneous catalysis, asymmetry synthesis, etc. but there remains a lack of understanding of how topological properties interact with the reaction processes. Thus, a critical review of the chemical properties of topological materials is urgent, which is not only important for the design of highly efficient catalysts for clean energy production and carbon neutrality, but also provides an alternative tool to understand and tailor the topological properties for physicists, chemists, and material scientists. In this review, we begin with the concept of topology and topological materials and then attempt to uncover the underlying relationship between topological properties and catalytic reactions. Further, recent progress in the development of topological catalysts for various reactions is discussed, including hydrogen evolution, CO2 reduction, and selective hydrogenation. We discussed the factors that may suppress the contribution of topological electronic structures, especially surface reconstruction, and oxidation. Most importantly, we elaborate on the challenges and controversies in the understanding of the topological catalysis mechanisms from in-situ electrochemical characterization techniques. In the end, we highlight the promising techniques to further uncover the topological catalysis mechanisms and how to extend the application of topological materials.

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“…Quantum catalysis theory is a novel catalyst design theory developed in the last decade, − which has been validated by several comparisons of theorical − and experimental results. − Chen et al proposed for the first time that the surface states of a topological insulator can diffuse to surface-supported Au clusters to promote CO oxidation . Later, it was found that a few classified topological semimetallic materials can also be used as catalysts for certain reactions, such as the Weyl semimetals (WSMs) NbAs and TaAs for simple molecule activation reactions and the topological nodal line semimetals (TNLSMs) ZrSiS and ZrSiSe for the HER .…”

Section: Introductionmentioning

confidence: 99%

Quantum Catalytic Performance for the Hydrogen Evolution Reaction and the Ethanol Oxidation Reaction in Topological Edge States of SrPd and BaPd Semimetal Monolayers: A Theoretical Study

2023

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Catalysis plays an important role in human society. Quantum catalysis theory using topological materials is a new catalyst design theory developed in recent years. In this article, a new type of two-dimensional topological nodal line semimetals material (2D TNLSM), consisting of a SrPd or BaPd monolayer, is designed by density functional theory (DFT) calculations. Due to the presence of both time-reversal and spatial-inversion symmetries, the band crossings persist along a closed path around the Y point in the 2D Brillouin zone, which leads to topological edge states with a high electronic density of states near the Fermi level. The partially unoccupied topological edge states originating from the Pd d orbitals behave as electron acceptors and share part of electrons provided by the trivial edge states. Therefore, the interaction between the Pd active sites at SrPd and BaPd edges and H is weakened, contributing to an optimized binding strength toward H adsorption. Thus, the Heyrovsky reaction becomes a rate-determining step (RDS), leading to an excellent hydrogen evolution reaction (HER) catalytic efficiency. In addition, this kind of Pd-containing catalyst also has good catalytic performance for the ethanol oxidation reaction (EOR). These results deepen the understanding of the HER and EOR mechanisms for two-dimensional topological materials and provide a new idea for HER and EOR catalyst design.

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Type-II Weyl fermion induced hydrogen adsorption in a two-dimensional electride [Ca₂N]⁺·e⁻

Abstract: Electrides, in which excess electrons are weakly bounded by lattice interstitial position, are suitable for achieving topological states. The topological properties of electrides give rise to a boost to their...

Cited by 6 publications

References 31 publications

Drumhead surface states promoted hydrogen evolution reactions in type-II nodal-line topological catalyst Mg₃Bi₂

Drumhead surface states promoted hydrogen evolution reactions in type-II nodal-line topological catalyst Mg₃Bi₂

Topological catalysis in the language of chemistry

Quantum Catalytic Performance for the Hydrogen Evolution Reaction and the Ethanol Oxidation Reaction in Topological Edge States of SrPd and BaPd Semimetal Monolayers: A Theoretical Study

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Type-II Weyl fermion induced hydrogen adsorption in a two-dimensional electride [Ca2N]+·e−

Abstract: Electrides, in which excess electrons are weakly bounded by lattice interstitial position, are suitable for achieving topological states. The topological properties of electrides give rise to a boost to their...

Cited by 6 publications

References 31 publications

Drumhead surface states promoted hydrogen evolution reactions in type-II nodal-line topological catalyst Mg3Bi2

Drumhead surface states promoted hydrogen evolution reactions in type-II nodal-line topological catalyst Mg3Bi2

Topological catalysis in the language of chemistry

Quantum Catalytic Performance for the Hydrogen Evolution Reaction and the Ethanol Oxidation Reaction in Topological Edge States of SrPd and BaPd Semimetal Monolayers: A Theoretical Study

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Product

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Type-II Weyl fermion induced hydrogen adsorption in a two-dimensional electride [Ca₂N]⁺·e⁻

Drumhead surface states promoted hydrogen evolution reactions in type-II nodal-line topological catalyst Mg₃Bi₂

Drumhead surface states promoted hydrogen evolution reactions in type-II nodal-line topological catalyst Mg₃Bi₂