2023/07/20 by Xin Xu, Xu, Xin, Xue-Chun Wang +37
Energy · Materials Science · #2D Materials and Applications #Electrocatalysts for Energy Conversion #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Dots Synthesis And Properties
paper · pdf · doi:10.48550/arxiv.2307.10759
openalex publication_date 2023/07/20 · openalex created_date 2023/07/22 · openalex updated_date 2026/07/28
Chemical activation of the intrinsically inert basal planes of transition metal dichalcogenides (TMDs) is crucial for developing high-efficiency electrocatalysts for energy technology applications. Here we report the discovery of an efficient TMD-based topological catalyst for hydrogen evolution reaction (HER), containing high-density single-atom reactive centers on a few-layer (7x7)-PtTe2-x superstructure with a Te-vacancy density of x. Compared with pristine Pt(111), PtTe2, and (2x2)-PtTe2-x, (7x7)-PtTe2-x exhibits superior HER performance owing to its substantially increased density of undercoordinated Pt sites, and displays exceptional catalytic stability when operating at high current densities. Our first-principles calculations confirm that multiple types of undercoordinated Pt sites on (7x7)-PtTe2-x exhibit favorable hydrogen adsorption Gibbs free energies, and that the reactive sites can further increase their population upon increasing hydrogen coverage. Both the (2x2)- and (7x7)-PtTe2-x are also shown to possess nontrivial band topology with robust edge states that may further facilitate HER.