Hydrogen adsorption and dissociation on Pd19 cluster using density functional calculations
β Scribed by Yun Zhao; Dongxu Tian
- Book ID
- 116380154
- Publisher
- Elsevier
- Year
- 2012
- Tongue
- English
- Weight
- 596 KB
- Volume
- 991
- Category
- Article
- ISSN
- 2210-271X
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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
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