Tunable structure-activity correlations of molybdenum dichalcogenides (MoX$_2$; X= S, Se, Te) electrocatalysts via hydrothermal methods: insight into optimizing the electrocatalytic performance for hydrogen generation

Abstract: The low concentration of proton donors in alkaline HER, subsequently leading to the extra water adsorption and dissociation steps, identifies the value of active sites (edge and basal sites) and crystal phases in lowering the extra activation barrier and/or optimizing the H* adsorption kinetics; in addition, the outstanding morphology-based features (surface area, thickness, defects, disorders and crystallinity) of layered molybdenum dichalcogenide families pinpoint the roles of active sites and phases for more interpretable and feasible structure-activity analysis. In this context, hydrothermal synthetic method is used to exhibit a clear mapping between the nanostructure/nanosurface design and the practical HER performance by adjusting key experimental parameters. In this article, MoX$_2$ nanostructures in different species (X = S, Se, Te), the molar ratio of added reactants (the Se metal precursor and the NaBH4 reducing agency) and hydrothermal temperature are considered for the modulated structure and the optimized HER performance.