Adsorption energies of NH3 and NH4+ in zeolites. An embedded cluster model including electron correlation

✍ Scribed by Stephen P. Greatbanks; Paul Sherwood; Ian H. Hillier; Richard J. Hall; Neil A. Burton; Ian R. Gould

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 385 KB
• Volume: 234
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)00052-6

✦ Synopsis

An embedded cluster model, including both the electrostatic potential of the infinite crystal and electron correlation, is used to predict the adsorption energies of NH 3 and NH~-in zeolites. The importance of both effects is shown by comparison of the calculated difference of the zeolite proton affinity and the intra-zeolite ion pairing energy with the experimental quantity, as suggested by Parrillo, Gorte and Farneth.