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Interaction of CO molecule with Au/MOR catalyst: ONIOM-PM6 study, active sites, thermodynamic and vibrational
Anibal Sierraalta1, Rafael Añez, Lenin Diaz
1Laboratorio de Química Computacional, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apartado 21827, Caracas 1020-A, Venezuela. asierral@ivic.gob.ve
Abstract:
ONIOM calculations have been carried out to determine geometries, adsorption energies, and vibrational frequencies of CO on a model for Au-exchanged mordenite catalysts, Au/MOR. The CO-calculated vibrational frequencies (upsilon(CO)) are in good agreement with the reported experimental values. We proposed to interpret the frequency results. CH(3)COCH(3) and CH(3)SH adsorption enthalpy calculations on Au/MOR model show that the Au/MOR catalyst behaves like a soft acid according to Pearson's rule. A higher structural deformation degree of the mordenite was found in the calculations with PM6 than with universal force field approach approach. A new pseudopotential (ACEP-121) was developed to improve the Au-Au distance, and Au ionization potential.
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