Density functional study of multiple H2 adsorption and activation on a Pd6 cluster

✍ Scribed by Yanjin Wang; Zexing Cao; Qianer Zhang

• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 314 KB
• Volume: 376
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/s0009-2614(03)00963-1

✦ Synopsis

Density functional calculations are used to determine structures and stabilities of Pd 6 and hydride complexes Pd 6 (H) n (n ¼ 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. 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 ¼ 2; 4).