Doped MoS₂ Polymorph for an Improved Hydrogen Evolution Reaction.

ABSTRACT: Green hydrogen produced from solar energy could be one of the solutions to the growing energy shortage as non-renewable energy sources are phased out. However, the current catalyst materials used for photocatalytic water splitting (PWS) cannot compete with other renewable technologies when it comes to efficiency and production cost. Transition-metal dichalcogenides, such as molybdenum disulfides (MoS₂), have previously proven to have electronic and optical properties that could tackle these challenges. In this work, optical properties, the d-band center, and Gibbs free energy are calculated for seven MoS₂ polymorphs using first-principles calculations and density functional theory (DFT) to show that they could be suitable as photocatalysts for PWS. Out of the seven, t

SUBMITTER: Eidsvag H 

PROVIDER: S-EPMC10373197 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature