Oxidative coupling of methane on Mgo. ab initio UHF potential energy surface
✍ Scribed by C.M. Zicovich-Wilson; R. González-Luque; P.M. Viruela-Martin
- Book ID
- 113256933
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 619 KB
- Volume
- 208
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
On pulsing over MgO containing various amounts of praseodym-CH 4 ium oxide at 1023 K, the conversion decreased with increasing pulse (PrO x ) C H 4 number, and both the initial activity and selectivity to products C 2 (corresponding to the Ðrst pulse) decreased with increasing content. Char-PrO x ac
Ab initio calculations, including electron correlation, were employed to compute the geometries and energies of all stable C 2 H 4 O species, as well as four transition states along the potential surfaces connecting oxirane to the unimolecular dissociation products. The calculations indicate that th