ISSN:
0948-5023
Schlagwort(e):
Keywords Density functional
;
Hydrotreatment
;
Molybdenum disulphide
;
Catalytic sites
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract 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.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/s008940050105
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