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.
Similar content being viewed by others
Author information
Authors and Affiliations
Electronic Supplementary Material
Rights and permissions
About this article
Cite this article
Faye, P., Payen, E. & Bougeard, D. Cluster Approach of Active Sites in an MoS2 Catalyst. J Mol Model 5, 63–71 (1999). https://doi.org/10.1007/s008940050105
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s008940050105