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

Shi, Wenwu; Wang, Zhiguo; Fu, Yong

In this paper, mechanisms behind enhancement of catalytic activity of MoS 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 MoS 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.

CATALYTIC activity; HYDROGEN evolution reactions; MONOMOLECULAR films; STRAINS & stresses (Mechanics); DENSITY functional theory

Journal of Nanoparticle Research, 2017, Vol 19, Issue 9, p1

1388-0764

Academic Journal

10.1007/s11051-017-3996-2