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Surface Morphology and Sulfur Reduction Pathways of MoS(2) Mo Edges of the Monolayer and (100) and (103) Surfaces by Molecular Hydrogen: A DFT Study

[Image: see text] We have performed a density functional theory study of the MoS(2) monolayer and the MoS(2) (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)...

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Detalles Bibliográficos
Autores principales: Posysaev, Sergei, Alatalo, Matti
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6649294/
https://www.ncbi.nlm.nih.gov/pubmed/31459611
http://dx.doi.org/10.1021/acsomega.8b02990