Density functional cluster model study of bonding and coordination modes of CO2 on Pd(111)
β Scribed by Marie-Pierre Habas; Franca Mele; Mariona Sodupe; Francesc Illas
- Book ID
- 117219680
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 228 KB
- Volume
- 431
- Category
- Article
- ISSN
- 0039-6028
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π SIMILAR VOLUMES
Density functional calculations are used to determine structures and stabilities of Pd 6 and hydride complexes Pd 6 (H) n (n ΒΌ 2; 4). Calculations show that a triplet state of Pd 6 with an elongated octahedral structure is the ground state and the Pd 6 cluster can activate the second H 2 molecule. B
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