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Density functional investigation of reverse hydrogen spillover on zeolite supported Pd6 and Au6 clusters

✍ Scribed by Ramesh Chandra Deka; Subhi Baishya


Book ID
118427498
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
866 KB
Volume
198
Category
Article
ISSN
0920-5861

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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