Highly active hydrogen evolution facilitated by topological surface states on a Pd/SnTe metal/topological crystalline insulator heterostructure

Abstract: Recently, topological quantum materials have emerged as a promising electrocatalyst for hydrogen evolution reaction (HER). However, most of their performance largely lags behind noble metals such as benchmark platinum (Pt). In this work, a Pd(20nm)/SnTe(70nm) heterostructure, fabricated by molecular beam epitaxy and electron beam evaporation, is found to display much higher electrocatalytic activity than that of a pure Pd(20nm) thin film and even higher than that of a commercial Pt foil. This heterostructure adopts an extracted turnover frequency value more than two times higher than that of the Pd(20nm) thin film at a potential of 0.2 V, indicating a much higher intrinsic activity per Pd site. Density functional theory calculations show that the conventional d-band theory, which works well for many transition metal heterostructures, cannot explain the enhancement of electrocatalytic performance. Instead, we found that the topological surface states (TSSs) of the SnTe (001) underlayer play a key role; electrons transfer from both the Pd surface and the adsorbed H atoms to the TSSs of SnTe (001), resulting in weaker Pd-H binding strength and more favorable hydrogen adsorption free energies. Our work demonstrates for the first time that a metal/topological quantum material heterostructure could be a prominent catalyst to enjoy HER activity outperforming that of a commercial Pt foil and offers a promising direction to optimize the performance of electrocatalysts based on topological quantum materials.