Topological quantum catalyst: the case of two-dimensional traversing nodal line states associated with high catalytic performance for hydrogen evolution reaction

Abstract

Topological quantum catalysts (TQCs), where metallic surface states from nontrivial band topology serve as the mechanism to favor heterogeneous catalysis processes, have been well demonstrated in three dimensional (3D) examples but have been rarely discussed in 2D scale. Here, we develop a design scheme to realize 2D TQCs with showing traversing nodal line at the Brillouin zone boundary, large Fermi arc on the edge, and nearly zero Gibbs free energy (ΔGH*) for hydrogen evolution reaction (HER). We demonstrate the 2D Cu2C2N4 sheet is a such example. The material manifests an open nodal line traversing the whole k-path S-Y. It shows a long Fermi arc that spans the entire edge boundary, which is robust against spin-orbit coupling and the H adsorption. As the result, the edge of Cu2C2N4 sheet is relatively active for HER catalysis with possessing a ΔGH* as low as 0.10 eV, which is comparable with that of Pt and superior to other traditional catalysts and 3D TQCs as well. Our work offers an effective route to develop high performance HER catalysis without containing noble metals by utilizing 2D TQCs with traversing nodal line.

References in corpus (24)

• Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
• Quantum Spin Hall Insulator State in HgTe Quantum Wells
• Maximally-localized generalized Wannier functions for composite energy bands
• Electronic Structure of Pyrochlore Iridates: From Topological Dirac Metal to Mott Insulator
• Weyl and Dirac Semimetals in Three Dimensional Solids
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Classification of topological quantum matter with symmetries
• WannierTools: An open-source software package for novel topological materials
• Colloquium: Topological Band Theory
• Topological Node-Line Semimetal in Three Dimensional Graphene Networks
• A Rigorous Method of Calculating Exfoliation Energies from First Principles
• Nodal surface semimetals: Theory and material realization
• Dirac and Weyl Superconductors in Three Dimensions
• Discovery of two-dimensional Dirac nodal line fermions in monolayer Cu2Si
• Type-II nodal loops: theory and material realization
• Surface states in bulk single crystal of topological semimetal Co${}_3$Sn${}_2$S${}_2$ towards water oxidation
• CO Oxidation Facilitated by Robust Surface States on Au-Covered Topological Insulators
• Two-dimensional Weyl Half Semimetal and Tunable Quantum Anomalous Hall Effect in Monolayer PtCl${}_3$
• Topological nodal line states and a potential catalyst of hydrogen evolution in the TiSi family
• Nodal Loop and Nodal Surface States in Ti3Al Family Materials
• Two-dimensional Weyl nodal line semimetal in high Curie temperature d0 ferromagnet K2N monolayer
• Ferromagnetic hybrid nodal loop and switchable type-I and type-II Weyl fermions in two-dimension
• Two-dimensional nodal-loop half metal in monolayer MnN
• Ideal fully spin-polarized type-II nodal line state in half-metals X2YZ4 (X=K, Cs, Rb, Y=Cr, Cu, Z=Cl, F)

Cited by in corpus (4)

• Obstructed surface states as the origin of catalytic activity in inorganic heterogeneous catalysts
• Theoretical realization of hybrid Weyl state and associated high catalytic performance for hydrogen evolution in NiSi
• Excellent catalytic performance towards the hydrogen evolution reaction in topological semimetals
• Two dimensional LiMgAs; a novel Topological Quantum Catalyst for Hydrogen Evolution Reaction