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Title: Ab initio study of the H{sub 2}-H{sub 2}S/MoS{sub 2} gas-solid interface: The nature of the catalytically active sites

Abstract

Despite the intense research efforts directed toward understanding the microscopic mechanism of hydrodesulfurization reactions on transition-metal-sulfide catalysts, the nature of active sites remains an open question. Industrial catalysts are mostly based on supported highly dispersed MoS{sub 2}. There is a general agreement that the active centers are coordinatively unsaturated sites at the edge surfaces oriented parallel to the hexagonal axis of this layered sulfide, but the precise local structure is still unknown. In the present ab initio study, the authors show that the nature and the concentration of the active sites as well as the shape of the MoS{sub 2} crystallite can vary with the chemical potentials in the reactive atmosphere above this surface. They also report a precise investigation of the surface structure, chemical composition, and electronic properties of the MoS{sub 2} edge surface under working conditions.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Inst. Francais du Petrole, Rueil-Malmaison (FR)
OSTI Identifier:
20014523
Resource Type:
Journal Article
Journal Name:
Journal of Catalysis
Additional Journal Information:
Journal Volume: 189; Journal Issue: 1; Other Information: PBD: 1 Jan 2000; Journal ID: ISSN 0021-9517
Country of Publication:
United States
Language:
English
Subject:
01 COAL, LIGNITE, AND PEAT; 03 NATURAL GAS; 02 PETROLEUM; DESULFURIZATION; HYDROGENATION; CHEMICAL REACTION KINETICS; HYDROGEN SULFIDES; MOLYBDENUM SULFIDES; CATALYTIC EFFECTS; SURFACE PROPERTIES; CATALYSTS

Citation Formats

Raybaud, P, Hafner, J, Kresse, G, Kasztelan, S, and Toulhoat, H. Ab initio study of the H{sub 2}-H{sub 2}S/MoS{sub 2} gas-solid interface: The nature of the catalytically active sites. United States: N. p., 2000. Web. doi:10.1006/jcat.1999.2698.
Raybaud, P, Hafner, J, Kresse, G, Kasztelan, S, & Toulhoat, H. Ab initio study of the H{sub 2}-H{sub 2}S/MoS{sub 2} gas-solid interface: The nature of the catalytically active sites. United States. https://doi.org/10.1006/jcat.1999.2698
Raybaud, P, Hafner, J, Kresse, G, Kasztelan, S, and Toulhoat, H. 2000. "Ab initio study of the H{sub 2}-H{sub 2}S/MoS{sub 2} gas-solid interface: The nature of the catalytically active sites". United States. https://doi.org/10.1006/jcat.1999.2698.
@article{osti_20014523,
title = {Ab initio study of the H{sub 2}-H{sub 2}S/MoS{sub 2} gas-solid interface: The nature of the catalytically active sites},
author = {Raybaud, P and Hafner, J and Kresse, G and Kasztelan, S and Toulhoat, H},
abstractNote = {Despite the intense research efforts directed toward understanding the microscopic mechanism of hydrodesulfurization reactions on transition-metal-sulfide catalysts, the nature of active sites remains an open question. Industrial catalysts are mostly based on supported highly dispersed MoS{sub 2}. There is a general agreement that the active centers are coordinatively unsaturated sites at the edge surfaces oriented parallel to the hexagonal axis of this layered sulfide, but the precise local structure is still unknown. In the present ab initio study, the authors show that the nature and the concentration of the active sites as well as the shape of the MoS{sub 2} crystallite can vary with the chemical potentials in the reactive atmosphere above this surface. They also report a precise investigation of the surface structure, chemical composition, and electronic properties of the MoS{sub 2} edge surface under working conditions.},
doi = {10.1006/jcat.1999.2698},
url = {https://www.osti.gov/biblio/20014523}, journal = {Journal of Catalysis},
issn = {0021-9517},
number = 1,
volume = 189,
place = {United States},
year = {Sat Jan 01 00:00:00 EST 2000},
month = {Sat Jan 01 00:00:00 EST 2000}
}