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Journal of Nanoparticle Research
Erschienen in: Journal of Nanoparticle Research 9/2017

01.09.2017 | Research Paper

Mechanical bending induced catalytic activity enhancement of monolayer 1 T’-MoS2 for hydrogen evolution reaction

verfasst von: Wenwu Shi, Zhiguo Wang, Yong Qing Fu

Erschienen in: Journal of Nanoparticle Research | Ausgabe 9/2017

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Abstract

In this paper, mechanisms behind enhancement of catalytic activity of MoS2 mono-layer (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.
Vorheriger Artikel Molecular dynamics study on structure stability, lattice variation, and melting behavior of silver nanoparticles
Nächster Artikel Heterogeneous three-dimensional TiO2/ZnO nanorod array for enhanced photoelectrochemical water splitting properties

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Metadaten
Titel
Mechanical bending induced catalytic activity enhancement of monolayer 1 T’-MoS2 for hydrogen evolution reaction
verfasst von
Wenwu Shi
Zhiguo Wang
Yong Qing Fu
Publikationsdatum
01.09.2017
Verlag
Springer Netherlands
Erschienen in
Journal of Nanoparticle Research / Ausgabe 9/2017
Print ISSN: 1388-0764
Elektronische ISSN: 1572-896X
DOI
https://doi.org/10.1007/s11051-017-3996-2

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