Mechanical bending induced catalytic activity enhancement of monolayer 1 T'-MoS 2 for hydrogen evolution reaction

Shi, Wenwu, Wang, Ahiguo and Fu, Yong Qing (2017) Mechanical bending induced catalytic activity enhancement of monolayer 1 T'-MoS 2 for hydrogen evolution reaction. Journal of Nanoparticle Research, 19 (9). p. 296. ISSN 1388-0764

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Official URL: https://doi.org/10.1007/s11051-017-3996-2

Abstract

In this paper, mechanisms behind enhancement of catalytic activity of MoS2 monolayer (three atomic layers) for hydrogen evolution reaction (HER) by mechanically applying bending strain were investigated using density functional theory. Results showed that with the increase of bending strains, the Gibbs free energy for hydrogen adsorption on the MoS2 mono-layer was decreased from 0.18 to -0.04 eV and to 0.13 eV for the bend strains applied along the zigzag and armchair directions, respectively.
The mechanism for the enhanced catalytic activity comes from the changes of density of electronic states near the Fermi energy level, which are induced by the changes of the Mo-S and Mo-Mo bonds upon bending. This report provides a new design methodology to improve the catalytic activity of catalysts based on two-dimensional transition metal dichalcogenides through a simple mechanical bending.

Item Type: Article
Uncontrolled Keywords: Hydrogen evolution reaction, Transition metal dichalcogenides, Mechanical bending, Density functional theory, Nanoscale modeling and simulation
Subjects: H600 Electronic and Electrical Engineering
Department: Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering
Depositing User: Ay Okpokam
Date Deposited: 05 Sep 2017 12:07
Last Modified: 13 Nov 2017 20:53
URI: http://nrl.northumbria.ac.uk/id/eprint/31556

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