Density Functional Study of Sequential H 2 Dissociative Chemisorption on a Pt 6 Cluster
β Scribed by Chen, Liang; Cooper, Alan C.; Pez, Guido P.; Cheng, Hansong
- Book ID
- 126021839
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 239 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1932-7447
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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
A two-dimensional Hz-L& potentid surface of "diatomics-in-molecules'\* quslity is constructed snd used in 1 quGcLs-sin1 trajectory model study of dissociative adsorption of Hz on the chtsrcr surface. The effect of the tnnsl;ltion;rl and vibrational rnegy of Hz on the outcome of the collision with th