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

Wenwu Shi, Ahiguo Wang, Yong Qing Fu

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)
9 Downloads (Pure)

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.
Original languageEnglish
Pages (from-to)296
JournalJournal of Nanoparticle Research
Volume19
Issue number9
Early online date24 Aug 2017
DOIs
Publication statusPublished - Sep 2017

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