Density functional approach of a γ-alumina supported MoS2 hydrotreating catalyst

被引：33
|
作者：
Faye, P
Payen, E
Bougeard, D
机构：
[1] Univ Sci & Tech Lille Flandres Artois, URA CNRS 402, Catalyse Heterogene & Homogene Lab, F-59655 Villeneuve Dascq, France
[2] Univ Sci & Tech Lille Flandres Artois, UPR CNRS 2631, Spectrochim Infrarouge & Raman Lab, Ctr Etud & Rech Lasers & Applicat, F-59655 Villeneuve Dascq, France
来源：
JOURNAL OF CATALYSIS | 1998年 / 179卷 / 02期
关键词：
density functional; hydrotreatment; molybdenum disulphide;
D O I：
10.1006/jcat.1998.2216
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The present paper reports on the influence of the support on the active phase in hydrodesulfurization (HDS). An Mo12S24 cluster appears to be a suitable model of the active phase fora DFT approach; it was docked to an elementary model of alumina. This study shows that the MoS2 sheet perpendicular or nearly perpendicular to the alumina surface is the stable configuration. However the creation of bonds between the active phase and the support does not modify the charge of the unsaturated molybdenum atoms considered as active sites in HDS. (C) 1998 Academic Press.
引用
收藏
页码：560 / 564
页数：5
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