P-We-87 Molecular dynamics over the interaction between MoS2 and organosulfur compounds

Wednesday, June 8, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Fernando Alvarez-Ramírez Sr., Programa de Ingeniería Molecular, Instituto Mexicano del Petróleo, México D. F, Mexico and Isidoro García-Cruz, Ingeniería Molecular, Instituto Mexicano del Petróleo, Mexico City, Mexico
In this ab initio MD  is corroborated a mechanism of hydrogenation and rupture of thiophene aromatic ring. The role played by the catalyst is to dissociate or reduce the dissociation energy of the H2 molecules. These dissociated protons are stabilized over the MoS2 surface.

Extended Abstracts:

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