The adsorption of cyclopentene (c-C 5 H 8 ) on Ni(1 1 1) was studied using DFT and semiempirical calculations. Preferred site and geometry calculations were carried out considering a Ni(1 1 1) surface and a unit cell of 64-atoms. The tetrahedral threefold hollow position was identified as the most f
✦ LIBER ✦
A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (1 1 1)
✍ Scribed by Estefanía Germán; Ignacio López-Corral; Alfredo Juan; Graciela Brizuela
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 640 KB
- Volume
- 314
- Category
- Article
- ISSN
- 1381-1169
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