Multiple-Fold Fermions and Topological Fermi Arcs Induced Catalytic Enhancement in Nanoporous Electride C12A7

Abstract

Topological materials are recently regarded as the idea catalysts due to the protected surface metallic states and high carrier mobility, however the fundamental mechanism and the underlying relationship between the catalytic performance and topological states are in debate. Here, by means of symmetry analysis and first-principles calculations, we discover that the electride material of C12A7 hosts the multiple-fold fermions due to the interstitial-electrons, with the sixfold- and fourfold- degenerate points locating at high symmetric points near the Fermi energy, which are identified as the underlying reason of the enhanced catalytic ability in C12A7-based catalysts. The multiple-fold fermions exhibit much longer Fermi arcs on the (001) surface than traditional Weyl/Dirac fermions, the surface is thus highly chemical active and possesses a low Gibbs free energy for the hydrogen evolution reaction. The underlying relationship between catalytic performance and the topological surface state is explicitly verified by artificially hole doping, external strain and similar electride without the Fermi arcs, where the Gibbs free energies are significantly increased when the Fermi arcs is shifted to higher energy level. This work offers a guiding principle for understanding catalytic nature of electrides and the topological quantum catalysts.

References in corpus (38)

• Topological Insulators
• Topological insulators and superconductors
• Electronic Structure of Pyrochlore Iridates: From Topological Dirac Metal to Mott Insulator
• Classification of topological quantum matter with symmetries
• WannierTools: An open-source software package for novel topological materials
• Weyl Semimetal in a Topological Insulator Multilayer
• Dirac semimetal in three dimensions
• Topological quantum chemistry
• Colloquium: Topological Band Theory
• Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals
• Extremely large magnetoresistance and ultrahigh mobility in the topological Weyl semimetal NbP
• Classification of stable three-dimensional Dirac semimetals with nontrivial topology
• Topological Node-Line Semimetal in Three Dimensional Graphene Networks
• Multiple types of topological fermions in transition metal silicides
• Large Fermi Arcs in Unconventional Weyl Semimetal RhSi
• New classes of chiral topological nodes with non-contractible surface Fermi arcs in CoSi
• Spin-orbit-free Weyl-loop and Weyl-point semimetals in a stable three-dimensional carbon allotrope
• Double Dirac Semimetals in Three Dimensions
• Observation of Chiral Fermions with a Large Topological Charge and and Associated Fermi-Arc Surface States in CoSi
• Chiral Topological Semimetal with Multifold Band Crossings and Long Fermi arcs
• Arc-tunable Weyl Fermion metallic state in Mo${}_x$W${}_{1-x}$Te${}_2$
• Weyl, Dirac and high-fold chiral fermions in topological quantum materials
• Dirac node lines in pure alkali earth metals
• CO Oxidation Facilitated by Robust Surface States on Au-Covered Topological Insulators
• Topological nodal line states and a potential catalyst of hydrogen evolution in the TiSi family
• Dirac and Weyl Materials: Fundamental Aspects and Some Spintronics Applications
• New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps
• Hybrid Nodal Loop Metal: Unconventional Magnetoresponse and Material Realization
• Ferromagnetic hybrid nodal loop and switchable type-I and type-II Weyl fermions in two-dimension
• Observation of giant spin-split Fermi-arc with maximal Chern number in the chiral topological semimetal PtGa
• Theoretical realization of hybrid Weyl state and associated high catalytic performance for hydrogen evolution in NiSi
• Application of topological quantum chemistry in electrides
• Six-fold Excitations in Electrides
• Multiple-Fold Fermions and Topological Fermi Arcs Induced Catalytic Enhancement in Nanoporous Electride C12A7
• Two-dimensional topological nodal line semimetal in layered $X_{2}Y$ ($X$ = Ca, Sr, and Ba; $Y$ = As, Sb, and Bi)
• Eightfold Fermionic Excitation in a Charge Density Wave Compound
• Intrinsic large gap quantum anomalous Hall insulators in La$X$ ($X$=Br, Cl, I)
• Expediting hydrogen evolution through topological surface states on Bi2Te3

Cited by in corpus (3)

• Magnetic Electrides: High-Throughput Material Screening, Intriguing Properties, and Applications
• Multiple-Fold Fermions and Topological Fermi Arcs Induced Catalytic Enhancement in Nanoporous Electride C12A7
• Symmetry-adapted models for multifold fermions with spin-orbit coupling