Friday, October 12, 2012: 9:40 AM
Hall 4E/F (WSCC)
Sulfur removal in crude oil, is one of most important application when designing catalytic
material to target hydrodesulphurization reactions. This particular study comprehends
the quantum computational calculations for the transitional states during the HDS
reaction in the molecular model of MoS2/Co9S8, which is a theoretical molecular model
to describe the synergic contact between both crystallographic structures. Results
produced using the exchange correlation Perdew-Burke-Ernzerhof(PBE) functional
indicate the existence of endothermic and exothermic transitions during the attachment
of DBT molecules. In addition, it proves that promotion (addition of Co, Ni) provokes the
electronic configuration of electron donor from Co into Mo, this allows the attachment of
DBT molecules onto the MoS2 slabs efficiently.
material to target hydrodesulphurization reactions. This particular study comprehends
the quantum computational calculations for the transitional states during the HDS
reaction in the molecular model of MoS2/Co9S8, which is a theoretical molecular model
to describe the synergic contact between both crystallographic structures. Results
produced using the exchange correlation Perdew-Burke-Ernzerhof(PBE) functional
indicate the existence of endothermic and exothermic transitions during the attachment
of DBT molecules. In addition, it proves that promotion (addition of Co, Ni) provokes the
electronic configuration of electron donor from Co into Mo, this allows the attachment of
DBT molecules onto the MoS2 slabs efficiently.