<b>An ab initio study of hydrotreating of thiirene and thiirane on MoS<sub>3</sub>H<sub>3</sub><sup>+</sup> catalytic site</b>

<b>An ab initio study of hydrotreating of thiirene and thiirane on MoS<sub>3</sub>H<sub>3</sub><sup>+</sup> catalytic site</b>

Thiirene and thiirane have been chosen as model molecules representative of products present in crude oil to study the key steps in hydrotreating. The hydrotreating which can be desulfurization, deoxygenation or denitrogenation is the treatment of oil crude products under hydrogen pressure in presen...

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Bibliographic Details
Main Authors: J.B. Mensah, M. Gelize, Y.G.S. Atohoun, C. Pouchan
Format: Article
Language:English
Published: Chemical Society of Ethiopia 2006-12-01
Series:Bulletin of the Chemical Society of Ethiopia
Subjects:
Adsorption
Bond cleavage
Hydrotreating
Desulfurization
Molybdenum disulfide
Thiirene
Thiirane
Geometry Optimisation
Reaction mechanism
Reaction pathway
Hartree – Fock (HF)
SCF
Density Functional Theory (DFT)
B<sub>3</sub>LYP
Lanl2dz
Online Access:http://www.ajol.info/index.php/bcse/article/view/61412

Internet

http://www.ajol.info/index.php/bcse/article/view/61412

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