Issue 19, 2023

Electrocatalytic study of the hydrogen evolution reaction on MoS2/BP and MoSSe/BP in acidic media

Abstract

Molecular hydrogen (H2) production by the electrochemical hydrogen evolution reaction (HER) is being actively explored for non-precious metal-based electrocatalysts that are earth-abundant and low cost like MoS2. Although it is acid-stable, its applicability is limited by catalytically inactive basal planes, poor electrical transport and inefficient charge transfer at the interface. Therefore, the present work examines its bilayer van der Waals heterostructure (vdW HTS). The second constituent monolayer boron phosphide (BP) is advantageous as an electrode material owing to its chemical stability in both oxygen and water environments. Here, we have performed first-principles based calculations under the framework of density functional theory (DFT) for the HER in an electrochemical double layer model with the BP monolayer, MoS2/BP and MoSSe/BP vdW HTSs. The climbing image nudged elastic band method (CI-NEB) has been employed to determine the minimum energy pathways for Tafel and Heyrovsky reactions. The calculations reveal that the Tafel reaction shows no reaction barrier. Thereafter, for the Heyrovsky reaction, we obtained a low reaction barrier in the vdW HTSs as compared to that in the BP monolayer. Subsequently, we have observed no significant difference in the reaction profile of MoS2/BP and MoSSe/BP vdW HTSs in the case of 2 × 2 supercell configuration. However, in the case of 3 × 3 and 4 × 4 configurations, MoSSe/BP shows a feasible Heyrovsky reaction with no reaction barrier. The coverages with 1/4H+ concentration (conc.) deduced high coverage with low conc. and low coverage with high conc. to be apt for the HER via the Heyrovsky reaction path. Finally, on observing the activation barrier of the Heyrovsky pathway along with that of second H adsorption at the surface, the Heyrovsky path is expected to be favoured.

Graphical abstract: Electrocatalytic study of the hydrogen evolution reaction on MoS2/BP and MoSSe/BP in acidic media

Supplementary files

Article information

Article type
Paper
Submitted
03 אפר 2023
Accepted
22 אוג 2023
First published
22 אוג 2023
This article is Open Access
Creative Commons BY-NC license

Nanoscale Adv., 2023,5, 5332-5339

Electrocatalytic study of the hydrogen evolution reaction on MoS2/BP and MoSSe/BP in acidic media

A. Singh, M. Jain, P. Bhumla and S. Bhattacharya, Nanoscale Adv., 2023, 5, 5332 DOI: 10.1039/D3NA00215B

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