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Theoretical Study of the Catalytic Activity of Bimetallic RhCu Surfaces and Nanoparticles toward H 2 Dissociation

✍ Scribed by González, Silvia; Sousa, Carmen; Fernández-García, Marcos; Bertin, Virineya; Illas, Francesc

Book ID
126241307
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
125 KB
Volume
106
Category
Article
ISSN
0022-3654

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✍ Charles W. Bauschlicher Jr.; Stephen R. Langhoff 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 554 KB

The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.