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Study of self-hydrogenation of ethene on clean Ni(111)

✍ Scribed by W. Hasse; H.-L. Günter; M. Henzler


Publisher
Elsevier Science
Year
1983
Weight
65 KB
Volume
126
Category
Article
ISSN
0167-2584

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Theoretical study of ethene hydrogenatio
✍ Roman V. Tsyshevsky; Guzel G. Garifzianova; Ilia V. Aristov; Alexander G. Shamov 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 432 KB

## Abstract Hydrogenation reaction of ethene on free Ir~4~ cluster was theoretically investigated using DFT B3LYP level of theory with LanL2Dz basis set. It was found that hydrogen molecule adsorption proceeded without an apparent transition state structure and the adsorption energy was predicted t