TY - JOUR
T1 - Theoretical study of the adsorption of isobutane over H-mordenite zeolite by ab initio and DFT methods
AU - García-Serrano, L. A.
AU - Flores-Sandoval, C. A.
AU - Zaragoza, I. P.
N1 - Funding Information:
Financial support given by the “Programa de Tratamiento de Crudo Maya” from the Instituto Mexicano del Petróleo is greatly appreciated. Also, we acknowledge to M.A. Mantilla.
PY - 2003/6/2
Y1 - 2003/6/2
N2 - 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 C2-H2 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 H2 side of the molecule. Calculations were done by employing the 6-31G** basis set.
AB - 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 C2-H2 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 H2 side of the molecule. Calculations were done by employing the 6-31G** basis set.
KW - Ab initio Calculations
KW - DFr calculations
KW - H-Mordenite
KW - Interaction energy
KW - Isobutane
KW - Selective adsorption
KW - Steric hindrance
UR - http://www.scopus.com/inward/record.url?scp=0037504339&partnerID=8YFLogxK
U2 - 10.1016/S1381-1169(02)00680-5
DO - 10.1016/S1381-1169(02)00680-5
M3 - Artículo
SN - 1381-1169
VL - 200
SP - 205
EP - 212
JO - Journal of Molecular Catalysis A: Chemical
JF - Journal of Molecular Catalysis A: Chemical
IS - 1-2
ER -