Author/Authors :
Richard Greatbanks، نويسنده , , Stephen P. and Sherwood، نويسنده , , Paul and Hillier، نويسنده , , Ian H. and Hall، نويسنده , , Richard J. and Burton، نويسنده , , Neil A. and Gould، نويسنده , , Ian R.، نويسنده ,
Abstract :
An embedded cluster model, including both the electrostatic potential of the infinite crystal and electron correlation, is used to predict the adsorption energies of NH3 and NH4+ in zeolites. The importance of both effects is shown by comparison of the calculated difference of the zeolite proton affinitt and the intra-zeolite ion pairing energy with the experimental quantity, as suggested by Parrillo, Gorte and Farneth.
