An ab initio study of hydrotreating of thiirene and thiirane on MoS 3H3+ catalytic site

Bulletin of the Chemical Society of Ethiopia

Volumn 20, Issue 2, 2006, Pages 295-308

  Mensah, J B ^a   Gelize, M ^b   Atohoun, Y G S ^a   Pouchan, C ^b  

^a UNIVERSITY OF ABOMEY CALAVI   (Benin)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

Adsorption; B 3LYP; Bond cleavage; Density Functional Theory (DFT); Desulfurization; Geometry Optimisation; Hartree Fock (HF); Hydrotreating; Lan12dz; Molybdenum disulfide; Reaction mechanism; Reaction pathway; SCF; Thiirane; Thiirene

Indexed keywords

EID: 33845502088     PISSN: 10113924     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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