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3 Polish Journal of Chemistry

3 2009

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DFT Investigation of Reaction Mechanism of NCO with NO

Gao H. W., Du Z., Ge L. Y., Deng H. H., Yan T. X.

Polish Journal of Chemistry

2009

Vol. 83, nr 4

661-668

The reaction mechanism of NCO + NO was studied using density functional theory (DFT) method at 6-31G* level. Geometry optimization, vibrational frequency analysis, and kinetic and thermodynamic properties calculation were performed for reactants, transition state and products. These results indicate that the reaction branch NCO + NO rightwards arrow N2 + CO2 is a major path way of the reaction of NCO + NO on the potential energy surface.

DFT Calculations of the Structure and Adsorption of HCO3 - Species on the Surface of Al2O3 Catalyst

Gao H. W., Guo L., Yan T. X.

Polish Journal of Chemistry

2009

Vol. 83, nr 12

2119-2127

Density functional theory (DFT) calculations have been carried out to study the structure and adsorption of HCO3 - species on Al2O3 catalyst using MPW1PW91 function and the different basis sets of 6-31G, 6-311G, 6-311+G(d), DGDZVP, DGDZVP2, PVQZ, SDD, LANL2DZ, LANL2MB. The geometrical structures and vibration spectra were obtained with DFT methods and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra using MPW1PW91/6-311G, MPW1PW91/SDD and MPW1PW91/LANL2DZ methods are in good agreement with the experimental spectroscopic results.

Density Functional Calculations on the Adsorption of N2O and H2O on the Ion-ex changed ZSM-5

Gao H. W., Guo L., Deng H. H., Ge L. Y., Yan T. X.

Polish Journal of Chemistry

2009

Vol. 83, nr 6

1195-1201

Density functional theory (DFT) calculations were performed to study the configuration and electronic states of N2O and H2O adsorbed on the ion-ex changed ZSM-5 using the Gaussian98 program. We also calculated the adsorption energy of NO2 species and H2O ad sorbed on various ion exchanged ZSM-5. The calculated results indicated that Cu+, Co2+ and Ti3+ sites on ZSM-5 have strong affinity to N2O and these metal cations are stable against water poisoning.