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 (12)

• 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
• Weyl, Dirac and high-fold chiral fermions in topological quantum materials
• Dirac and Weyl Materials: Fundamental Aspects and Some Spintronics Applications
• Ferromagnetic hybrid nodal loop and switchable type-I and type-II Weyl fermions in two-dimension
• Theoretical realization of hybrid Weyl state and associated high catalytic performance for hydrogen evolution in NiSi
• Multiple-Fold Fermions and Topological Fermi Arcs Induced Catalytic Enhancement in Nanoporous Electride C12A7
• Eightfold Fermionic Excitation in a Charge Density Wave Compound
• Intrinsic large gap quantum anomalous Hall insulators in La$X$ ($X$=Br, Cl, I)

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