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Theoretical study of the adsorption of isobutane over H-mordenite zeolite by ab initio and DFT methods

✍ Scribed by L.A Garcı́a-Serrano; C.A Flores-Sandoval; I.P Zaragoza

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
237 KB
Volume
200
Category
Article
ISSN
1381-1169

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✦ Synopsis

Values of relative interaction energy between an isobutane molecule and the surface of the H-mordenite zeolite were obtained. Sixteen tetrahedral sites were taken into account for the surface. Results showed that the adsorption energies were 4 and 8 kJ/mol, for ab initio restricted Hartree-Fock (RHF) method and density functional Becke-Lee-Yang Parr (B3-LYP) approaches, respectively, when C 2 -H 2 bond is located in front of H + atom of H-mordenite surface. The minimum value for the interaction in the adsorption was around 2.25 and 2.50 Å distance from the DFT and ab initio method, respectively. The interaction of isobutane by methyl groups side over the catalytic surface caused a repulsive interaction. Therefore, adsorption of isobutane is a selective process by the H 2 side of the molecule. Calculations were done by employing the 6-31G * * basis set.

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