Topological surface state: Universal catalytic descriptor in topological catalysis

Abstract

Catalytic descriptors of electrocatalysts such as d-band center are the important indicators that connect the physiochemical interaction and catalytic performance and have been used for rational design of the catalysts and performance optimizations. However, these descriptors developed in traditional electrocatalysts are invalid in recent emerged topological catalysis. Here, we identify topological surface state (TSS) density at the Fermi level can serve as the universal catalytic descriptor in the family of metal diborides, the materials hosting fantasying topological nodal-net states. The catalytic activity for hydrogen evolution reaction (HER) is linearly correlated with the projected TSSs on corresponding surfaces, which are independent on the material types. The findings are further proven by the weakened HER performance under topological phase transition where the TSS density at Fermi level is reduced, and the revival of d-band center once all the TSSs are removed. Our work will open a new route for developing high-performance catalysts from the quantum topological point of view.