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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.