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

TL;DR

This paper introduces a novel design for two-dimensional topological quantum catalysts with traversing nodal line states, demonstrating high efficiency for hydrogen evolution reactions comparable to platinum, without using noble metals.

Contribution

It develops a design scheme for 2D topological quantum catalysts with traversing nodal lines, showing their potential for high-performance HER catalysis.

Findings

The Cu2C2N4 sheet exhibits a traversing nodal line and a long Fermi arc.

The edge of Cu2C2N4 is highly active for HER with ΔGH* as low as 0.10 eV.

The 2D TQC outperforms traditional catalysts and 3D TQCs in HER efficiency.

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 ({\Delta}GH*) 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 {\Delta}GH* 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.