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dc.contributor.authorWang, YJ
dc.contributor.authorCao, ZX
dc.contributor.author曹泽星
dc.contributor.authorZhang, Q
dc.contributor.author张乾二
dc.date.accessioned2012-04-21T00:11:02Z
dc.date.available2012-04-21T00:11:02Z
dc.date.issued2003-06-27
dc.identifier.citationCHEMICAL PHYSICS LETTERS,2003,376(1-2):96-102zh_CN
dc.identifier.issn0009-2614
dc.identifier.urihttp://dx.doi.org/10.1016/S0009-2614(03)00963-1
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/12130
dc.description.abstractDensity 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.zh_CN
dc.language.isoenzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.titleDensity functional study of multiple H-2 adsorption and activation on a Pd-6 clusterzh_CN
dc.typeArticlezh_CN


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