Synergistic Ni-doping in 2D monolayer molybdenum disulfide for enhanced electrocatalytic H2 evolution

Abstract

Nowadays, 2D Transition Metal Dichalcogenides (in short TMDs) have gathered intense recognition among researchers because of their potential features as an electrocatalyst, however, their inert basal plane prevents practical or industrial applications. In this study, we investigated the 2D monolayer Ni-doped MoS2 (Ni–MoS2), where Ni was introduced into the pristine MoS2 to stimulate its inactive basal plane. We have performed both the periodic and non-periodic hybrid DFT-D studies to reveal the intrinsic electronic characteristics and investigate the electrocatalytic performance towards the hydrogen evolution reaction (HER). Our investigations revealed that the HER mechanism follows the Volmer-Heyrovsky pathway. This study divulges that the Ni–MoS2 has a very low energy barrier (7.69–9.83 kcal/mol estimated in solvent phase) during both the Heyrovsky and H∗ migration reactions, suggesting that the 2D single-layer Ni–MoS2 TMD has excellent catalytic efficiency towards HER. These findings deepen our comprehension of the HER process along with potential guidance for developing novel electrocatalysts suitable for diverse industrial usage. The present study promotes the development of novel 2D single-layer TMD catalysts that exhibit enhanced electrocatalytic activity towards HER. © 2024 Hydrogen Energy Publications LLC