Cluster approach of active sites in an MoS2 catalyst

被引：20

作者：

Faye, P

Payen, E

Bougeard, D

机构：

[1] Univ Sci & Tech Lille Flandres Artois, Lab Catalyse Heterogene & Homogene, CNRS, URA 402, F-59655 Villeneuve Dascq, France

[2] Univ Sci & Tech Lille Flandres Artois, Ctr Etud Rech Lasers & Applicat, Lab Spectrochim Infrarouge & Raman, CNRS,UPR 2631, F-59655 Villeneuve Dascq, France

来源：

JOURNAL OF MOLECULAR MODELING | 1999年 / 5卷 / 03期

关键词：

density functional; hydrotreatment; molybdenum disulphide; catalytic sites;

D O I：

10.1007/s008940050105

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The present paper reports a Density Functional Theory (DFT) study of a Mo12S24 cluster as a model of the active phase in hydrodesulphurisation (HDS). Different types of sulphur vacancies are considered and compared. The interaction of a thiophene molecule with a double vacancy is simulated leading to the determination of a stable configuration which corresponds to a flat adsorption on the edge of the MoS2 sheets. The dissociative adsorption of molecular hydrogen on a double vacancy is also considered.

引用

页码：63 / 71

页数：9

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