Work

Single-Layer MoS 2 with Sulfur Vacancies: Structure and Catalytic Application

Year: 2014

Type: article

Abstract: Single-layer MoS 2 is proving to be a versatile material for a wide variety of electronic, optical, and chemical applications. Sulfur depletion, without destabilization of the single layer, is considered a prudent way for making the basal plane of the layer catalytically active. Based on the results of our density-functional-theory examination of vacancy structures on one side of an MoS 2 layer, we show that the formation energy per sulfur vacancy is the lowest (energetically favorable) when the vacancies form a row and that the longer the row, the lower the formation energy. In addition, we find that the lowest energy barrier for the diffusion of sulfur vacancy at the row structures through the exchange of a vacancy with a nearby sulfur atom is 0.79 eV and that this barrier increases as the row elongates. We also evaluate the propensity for catalytic activity of an MoS 2 layer with two types of sulfur-vacancy structures (row and patch) and find the energetics for alcohol synthesis from syngas to be more favorable for the layer with a sulfur-vacancy patch.

Source: The Journal of Physical Chemistry C

DOI: 10.1021/jp411256g

Authors: Duy Le, Takat B. Rawal, Talat S. Rahman

Institution: University of Central Florida

Language: English

Topic: 2D Materials and Applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: green

Funder: Basic Energy Sciences