University of Oulu

ACSOmega 2019, 4, 4023−4028

Surface morphology and sulfur reduction pathways of MoS₂ Mo edges of the monolayer and (100) and (103) surfaces by molecular hydrogen : a DFT study

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Author: Posysaev, Sergei1; Alatalo, Matti1
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, PO Box 3000, Oulu FI-90014, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 3.3 MB)
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Language: English
Published: American Chemical Society, 2019
Publish Date: 2019-06-28


We have performed a density functional theory study of the MoS₂ monolayer and the MoS₂ (100) and (103) surfaces in relation to the early stages of the hydrodesulfurization reaction. In many X-ray diffraction (XRD) results, the (103) surface exhibits a higher peak than the (100) surface, yet one of the most frequently occurring surface has not been studied extensively. By analyzing experimental studies, we conclude that the (103) surface of MoS₂ is the most frequently occurring edge surface when the sample size is thicker than ∼10–15 nm. Herein, we report the first comparison of reaction paths for the formation of a sulfur vacancy on the (103) surface of MoS₂, monolayer, and (100) surface of MoS₂. The reason for the occurence of the (103) surface in the XRD patterns has been established. We point out the similarity in the reaction barriers for the monolayer and (100) and (103) surfaces and discuss the reason for it. Moreover, we found a more energetically favorable step in the reaction pathway for the formation of a sulfur vacancy, which allowed us to refine the previously established pathway.

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Series: ACS omega
ISSN: 2470-1343
ISSN-E: 2470-1343
ISSN-L: 2470-1343
Volume: 4
Issue: 2
Pages: 4023 - 4028
DOI: 10.1021/acsomega.8b02990
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Copyright information: © 2019 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.