Jump to main content
Jump to site search


Tuning the activity of the inert MoS2 surface via graphene oxide support doping towards chemical functionalization and hydrogen evolution: a density functional study

Author affiliations

Abstract

The basal plane of MoS2 provides a promising platform for chemical functionalization and the hydrogen evolution reaction (HER); however, its practical utilization remains challenging due to the lack of active sites and its low conductivity. Herein, using first principles simulations, we first proposed a novel and effective strategy for significantly enhancing the activity of the inert MoS2 surface using a graphene oxide (GO) support (MoS2/GOs). The chemical bonding of the functional groups (CH3 and NH2) on the MoS2–GO hybrid is stronger than that in freestanding MoS2 or MoS2–graphene. Upon increasing the oxygen group concentration or introducing N heteroatoms into the GO support, the stability of the chemically functionalized MoS2 is improved. Furthermore, use of GOs to support pristine and defective MoS2 with a S vacancy (S-MoS2) can greatly promote the HER activity of the basal plane. The catalytic activity of S-MoS2 is further enhanced by doping N into GOs; this results in a hydrogen adsorption free energy of almost zero (ΔGH = ∼−0.014 eV). The coupling interaction with the GO substrate reduces the p-type Schottky barrier heights (SBH) of S-MoS2 and modifies its electronic properties, which facilitate charge transfer between them. Our calculated results are consistent with the experimental observations. Thus, the present results open new avenues for the chemical functionalization of MoS2-based nanosheets and HER catalysts.

Graphical abstract: Tuning the activity of the inert MoS2 surface via graphene oxide support doping towards chemical functionalization and hydrogen evolution: a density functional study

Back to tab navigation

Supplementary files

Publication details

The article was received on 28 Sep 2017, accepted on 11 Dec 2017 and first published on 11 Dec 2017


Article type: Paper
DOI: 10.1039/C7CP06636H
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
  •   Request permissions

    Tuning the activity of the inert MoS2 surface via graphene oxide support doping towards chemical functionalization and hydrogen evolution: a density functional study

    S. Tang, W. Wu, S. Zhang, D. Ye, P. Zhong, X. Li, L. Liu and Y. Li, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP06636H

Search articles by author

Spotlight

Advertisements