Density Functional Theory Study on the Interaction of Pd6 with Multiple H2

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (18): 1775-1779. Previous Articles Next Articles

Pd₆簇与H₂分子相互作用的密度泛函理论研究

王延金¹, 张敬来², 曹泽星¹, 张乾二¹

1. 厦门大学化学系固体表面物理化学国家重点实验室, 厦门, 361005;
2. 河南大学化学系, 开封, 475001

投稿日期:2003-11-25 修回日期:2004-02-11 发布日期:2014-02-17
通讯作者: 曹泽星,E-mail:zxcao@xmu.edu.cn E-mail:zxcao@xmu.edu.cn
基金资助:
国家自然科学基金(Nos.20173042,20233020,20021002)资助项目.

Density Functional Theory Study on the Interaction of Pd6 with Multiple H₂

WANG Yan-Jin¹, ZHANG Jing-Lai², CAO Ze-Xing¹, ZHANG Qian-Er¹

1. Department of Chemistry, State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005;
2. Department of Chemistry, Henan University, Kaifeng 475001

Received:2003-11-25 Revised:2004-02-11 Published:2014-02-17

Abstract

Equilibrium geometries of Pd₆H₂, Pd₆(H)₂ and Pd₆(H)₄ clusters and multiple H₂ adsorption and dissociation on Pd₆ were investigated by density functional theory calculations with the relativistic effective core potential. Present calculations show that barriers of the rate-determining steps for the first H₂ and the second H₂ activation processes are 66.4 and 24.5 kJ/mol, respectively. In the dihydrogen complexes the H₂-ligand behaves as donor in the molecular bonding between H₂ and Pd₆. Chemisorbed hydrogen atoms prefer to bind the Pd₃ facet of Pd₆ in the most stable hydride complex Pd₆(H)₂.

Key words: Pd₆ and Pd₆H₄ cluster, H₂ adsorption and dissociation, DFT/B3L YP calculation

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WANG Yan-Jin, ZHANG Jing-Lai, CAO Ze-Xing, ZHANG Qian-Er. Density Functional Theory Study on the Interaction of Pd6 with Multiple H₂[J]. Acta Chimica Sinica, 2004, 62(18): 1775-1779.

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Pd₆簇与H₂分子相互作用的密度泛函理论研究

Density Functional Theory Study on the Interaction of Pd6 with Multiple H₂

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Pd6簇与H2分子相互作用的密度泛函理论研究