✦ LIBER ✦
Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite
✍ Scribed by Greatbanks, Stephen P.; Hillier, Ian H.; Sherwood, Paul
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 206 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
A number of cluster models used to study the interaction of NH and NH q 3 4 with the Brønsted sites of the acidic zeolite, chabazite, are assessed by comparison with the results from full periodic Hartree᎐Fock calculations. Corrections to bare cluster models to take account of the electrostatic environment due to the periodic zeolite are found to agree well with periodic calculations, and appear to be more successful than a more sophisticated embedding procedure. ᮊ 1997 by