Computer Modelling of a Molybdenum Disulfide Catalyst: Density Functional Calculations on Molybdenum-Sulfur Clusters

Autor:	C. Plant, Philip C. H. Mitchell
Rok vydání:	2010
Předmět:	inorganic chemicals Inorganic chemistry chemistry.chemical_element Charge density General Chemistry Sulfur Catalysis chemistry.chemical_compound Crystallography chemistry Molybdenum Thiophene Molecule Density functional theory Molybdenum disulfide
Zdroj:	Bulletin des Sociétés Chimiques Belges. 104:293-297
ISSN:	0037-9646
DOI:	10.1002/bscb.19951040416
Popis:	Preliminary calculations using the Density Functional Theory (DFT) method on saturated and unsaturated molybdenum-sulfur clusters which model the active site of a molybdenum disulfide catalyst are reported. Creating an edge vacancy at molybdenum by removing sulfur atoms causes the energy of the HOMO to increase; the catalyst is a better electron donor. At the same time the charge density on basal sulfurs increases enhancing the ability of the basal plane to Interact with α-orbitals of the thiophene molecule. Changes in the HOMO energies and the charge densities depend on the structure of the catalyst, In particular on the separation between unsaturated Mo atoms at the active site.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::59a1af450718bdfc1a814843fd5a4468 https://doi.org/10.1002/bscb.19951040416 Zobrazit plný text záznamu