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

密度泛函理论 表面改性 X射线光电子能谱 纳米技术 电子结构 吸附 费米能级 带隙
作者
Shaobin Tang,Weihua Wu,Shiyong Zhang,Dongnai Ye,Ping Zhong,Xiaokang Li,Liangxian Liu,Yafei Li
出处
期刊:Physical Chemistry Chemical Physics [Royal Society of Chemistry]
卷期号:20 (3): 1861-1871 被引量:19
标识
DOI:10.1039/c7cp06636h
摘要

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.
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