Coadsorption of K and CO on Pd clusters: a density functional study
β Scribed by M.Filali Baba; C. Mijoule; N. Godbout; D.R. Salahub
- Book ID
- 116066962
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 897 KB
- Volume
- 316
- Category
- Article
- ISSN
- 0039-6028
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We present the results of a density functional calculation on adsorption of O 2 , CO, and their coadsorption at various sites of neutral, cationic, and anionic Pd 4 clusters. For all the clusters, the dissociative adsorption of oxygen sitting on Pd bridge sites is found to be preferable. Both O 2 an
Simple functional models for elementary steps in the total oxidation of methane over supported palladium catalysts were investigated using density functional theory. Three simple cluster models were proposed, namely, the palladium dimer and PdO diatomic and linear Pd O, to probe the mechanism of the