Issue 18, 2023

A structure-sensitive descriptor for the design of active sites on MoS2 catalysts

Abstract

MoS2 catalysts hold great promise for numerous reactions of industrial and technological interest. However, general guidelines for the design of their active sites remain elusive. We hypothesize that this is because the link between their geometric structure and reactivity is yet to be established at the atomic scale. Here we show that cn, a metric based on the number of sulfur atoms coordinated to Mo atoms, captures the trends in reactivity of MoS2 catalysts with various sulfur vacancy contents. This is illustrated for the adsorption energies of numerous monatomic and polyatomic species. More importantly, cn can be used to predict the reaction and activation energies of common formation and dissociation reactions in catalysis. Finally, cn is used to outline the optimal configuration of MoS2 active sites for the electrocatalytic hydrogen evolution reaction: the highest exchange current density corresponds to terrace sites with adjacent S vacancies with cn in the range of 4.33 to 4.67.

Graphical abstract: A structure-sensitive descriptor for the design of active sites on MoS2 catalysts

Supplementary files

Article information

Article type
Paper
Submitted
26 Apr 2023
Accepted
03 Aug 2023
First published
03 Aug 2023
This article is Open Access
Creative Commons BY license

Catal. Sci. Technol., 2023,13, 5290-5300

A structure-sensitive descriptor for the design of active sites on MoS2 catalysts

H. Su, F. Calle-Vallejo and K. Sun, Catal. Sci. Technol., 2023, 13, 5290 DOI: 10.1039/D3CY00575E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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