Values of relative interaction energy between an isobutane molecule and the surface of the H-mordenite zeolite were obtained. Sixteen tetrahedral sites were taken into account for the surface. Results showed that the adsorption energies were 4 and 8 kJ/mol, for ab initio restricted Hartree-Fock (RHF
β¦ LIBER β¦
Reactivity of Alkanes on Zeolites: A Theoretical ab Initio Study of the H/H Exchange
β Scribed by Esteves, Pierre M.; Nascimento, Marco A. C.; Mota, Claudio J. A.
- Book ID
- 127260902
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 58 KB
- Volume
- 103
- Category
- Article
- ISSN
- 0022-3654
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