Finding the catalytically active sites on the layered tri-chalcogenide compounds CoPS<sub>3</sub> and NiPS<sub>3</sub> for hydrogen evolution reaction
Khorsed Alam, Tisita Das, Sudip Chakraborty, Prasenjit Sen
Abstract
. Some of the under-coordinated P and S atoms at the edges are found to act as the active sites, the details of which depend on the coverage of H on the electrode. Overpotentials along the two possible pathways for HER are also estimated for the two materials. These findings not only resolve an apparent discrepancy between published experimental results and our earlier calculations, but also provide insights which can be used to enhance catalytic efficiency of these materials further.
Topics & Concepts
ChalcogenideActive siteCatalysisDensity functional theoryHydrogenChemical physicsChemistryTransition metalElectronic structureComputational chemistryMaterials scienceNanotechnologyOrganic chemistryElectrocatalysts for Energy ConversionChalcogenide Semiconductor Thin FilmsMetalloenzymes and iron-sulfur proteins