Interaction of molecular hydrogen with alkali and transition metal-doped acetylene complexes

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• 作者：Priyanka Tavhare ; Vijayanand Kalamse ; Radhika Bhosale…
• 关键词：H2 adsorption ; Organometallic complex ; Adsorption energy
• 刊名：Structural Chemistry
• 出版年：2015
• 出版时间：June 2015
• 年：2015
• 卷：26
• 期：3
• 页码：823-829
• 全文大小：560 KB
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• 作者单位：Priyanka Tavhare (1) (2)
  Vijayanand Kalamse (2)
  Radhika Bhosale (2)
  Ajay Chaudhari (1)
  
  1. Department of Physics, The Institute of Science, Fort, Mumbai, 400032, India
  2. School of Physical Sciences, S. R. T. M. University, Nanded, 431606, India
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-9001

文摘

Comparative study of H₂ interaction with Na-acetylene(C₂H₂Na), K-acetylene(C₂H₂K), Li-acetylene(C₂H₂Li), and Ti-acetylene(C₂H₂Ti) complexes has been carried out using second-order M?ller–Plesset method with 6-311?++G** basis set. The C₂H₂Na, C₂H₂K, C₂H₂Li, and C₂H₂Ti complexes can adsorb a maximum of six, seven, four, and five hydrogen molecules with H₂ uptake capacities of 19.79, 17.81, 19.62, and 12?wt%, respectively. The hydrogen adsorption energies with zero-point energy and Gibbs free energy correction show that hydrogen adsorption on alkali metal-doped acetylene complexes is energetically unfavorable at all temperatures considered here, whereas it is energetically favorable for Ti-acetylene complex. The kinetic stability of these complexes is studied using HOMO–LUMO gap, and some selected vibrational modes in these complexes are also studied. Most of the vibrational modes upon H₂ adsorption are red-shifted. Although all the hydrogen-adsorbed complexes are kinetically stable, the H₂-adsorbed Ti-acetylene complex is more stable than the H₂-adsorbed alkali metal-doped acetylene complexes.