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From Monolayers to Nanotubes: Toward Catalytic Transition-Metal Dichalcogenides for Hydrogen Evolution Reaction by Günther Luft Cardoso; Paulo Cesar Piquini; Rajeev Ahuja is a Engineering article available to read on EtoBox.

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The geometric, electronic, and catalytic properties of transition-metal dichalcogenide WS 2 and WSe 2 monolayers and nanotubes as well as the ternary WSSe nanotube have been investigated using density functional theory. Their potential as catalysts for the hydrogen evolution reaction (HER) have been examined. We show that there is a significant decrease in the band gap of the nanotubes relative to their monolayer counterparts, improving the electrical contacts between these materials and the metallic conductors due to the reduction of the Schottky barrier. We also show that there is a significant decrease in the free energies for H adsorption at different sites of the nanotubes as compared to the monolayers, indicating a better performance of these materials as catalysts for hydrogen production in HER. Further, an improvement in the free energy for H adsorption was observed in the ternary WSSe structure relative to the pristine WS 2 and WSe 2 nanotubes. These results suggest that winding up monolayers of transitionmetal dichalcogenides into nanotubes and/or producing ternary nanotubes with different chalcogen atoms may significantly improve the performance of these materials for hy

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Author

Günther Luft Cardoso; Paulo Cesar Piquini; Rajeev Ahuja

Publisher

American Chemical Society (ACS)

Published

2021

Language

EN

Field

Engineering (Physical Sciences)