Quantum Chemical Study of the Electronic Structure of the Ni/MoS2 Hydrodesulfurization Catalysts Full article
Journal |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
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Output data | Year: 1997, Volume: 119, Number: 1-3, Pages: 437-447 Pages count : 11 DOI: 10.1016/S1381-1169(96)00507-9 | ||
Tags | Ab initio, Hydrodesulfurization, Hydrogen sulfide adsorption, Molecular orbital calculations, Molybdenum disulfide | ||
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Abstract:
The role of the electronic state of the Ni atoms in the sulfide catalysts is studied by means of ab initio molecular orbital calculations. It is shown that the Ni ion with d8 electron configuration in the square-planar sulfur surrounding is not active in the hydrodesulfurization (HDS) process. The d8-state can be transformed to the d6-state after adsorption of the H2S molecule and formation of the square-pyramidal surrounding for the nickel ion. A square-pyramidal structure of the H2S adsorption complex on NiMoS2 catalysts with Ni(d6) is calculated as the active center. The HDS catalytic cycle, for which the H2S adsorption complex is the initial and final state, is proposed.
Cite:
Zakharov I.I.
, Startsev A.N.
, Zhidomirov G.M.
Quantum Chemical Study of the Electronic Structure of the Ni/MoS2 Hydrodesulfurization Catalysts
Journal of Molecular Catalysis A: Chemical. 1997. V.119. N1-3. P.437-447. DOI: 10.1016/S1381-1169(96)00507-9 WOS Scopus РИНЦ
Quantum Chemical Study of the Electronic Structure of the Ni/MoS2 Hydrodesulfurization Catalysts
Journal of Molecular Catalysis A: Chemical. 1997. V.119. N1-3. P.437-447. DOI: 10.1016/S1381-1169(96)00507-9 WOS Scopus РИНЦ
Dates:
Submitted: | Sep 21, 1996 |
Accepted: | Oct 8, 1996 |
Published print: | May 23, 1997 |
Published online: | Mar 26, 1998 |
Identifiers:
Web of science | WOS:A1997XC82600045 |
Scopus | 2-s2.0-0031007829 |
Elibrary | 13264005 |
Chemical Abstracts | 1997:270018 |
Chemical Abstracts (print) | 127:6847 |
OpenAlex | W4586550 |