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Density functional study of multiple H-2 adsorption and activation on a Pd-6 cluster

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Density functional study of multiple H-2 adsorption and activation on a Pd-6 cluster.htm (413bytes)
Date
2003-06-27
Author
Wang, YJ
Cao, ZX
曹泽星
Zhang, Q
张乾二
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  • 化学化工-已发表论文 [14469]
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Abstract
Density functional calculations are used to determine structures and stabilities of Pd-6 and hydride complexes Pd-6(H)(n) (n = 2, 4). Calculations show that a triplet state of Pd-6 with an elongated octahedral structure is the ground state and the Pd6 cluster can activate the second H-2 molecule. Barriers of the rate-determining steps for the first H-2 and the second H-2 activation process are ca. 11 kcal/mol and ca. 7-9 kcal/mol, respectively. In the dihydrogen complexes, the H-2-ligand behaves as donor in the molecular bonding between H-2 and Pd-6. Chemisorbed hydrogen atoms prefer to bridge the Pd-Pd edges in the most stable hydride complexes Pd-6(H)(n) (n = 2,4). (C) 2003 Elsevier Science B.V. All rights reserved.
Citation
CHEMICAL PHYSICS LETTERS,2003,376(1-2):96-102
URI
http://dx.doi.org/10.1016/S0009-2614(03)00963-1
https://dspace.xmu.edu.cn/handle/2288/12130

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