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2016 | 129 | 6 | 1257-1262
Article title

H₂ Interaction with rm C₂H₂TM (TM = Sc, Ti, V) Complex Using Quantum Chemical Methods

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EN
Abstracts
EN
This work reports a comparative study of hydrogen uptake capacity of early transition metal atom (Sc, Ti and V) attached to light acetylene (C₂H₂) substrate. Using density functional theory and second order Møller-Plesset method, we predict that maximum of five, five and four hydrogen molecules will be adsorbed on C₂H₂Sc, C₂H₂Ti and C₂H₂V complex, respectively, with respective gravimetric hydrogen uptake capacity of 12.43, 12, and 9.48 wt%. All the interactions between hydrogen molecules and organometallic complex are found to be attractive. The highest occupied molecular orbital-lowest unoccupied molecular orbital gap shows that the maximum H₂ adsorbed complexes are kinetically stable. The average binding energies per H₂ molecule for these complexes are within the ideal range for hydrogen storage at ambient conditions. Even after maximum hydrogen molecules adsorption on C₂H₂TM complexes, transition metal atoms remain strongly bound to the C₂H₂ substrate. We have obtained temperature and pressure range over which H₂ adsorption on these three complexes is energetically favorable using the Gibbs free energy corrected H₂ adsorption energy.
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EN
Publisher

Year
Volume
129
Issue
6
Pages
1257-1262
Physical description
Dates
published
2016-06
received
2016-01-04
(unknown)
2016-03-28
Contributors
author
  • Department of Physics, The Institute of Science, Fort, Mumbai-400 032, India
author
  • School of Physical Sciences, S.R.T.M. University, Nanded-431 606, India
author
  • Shri Guru Gobind Singhji Institute of Engineering and Technology, Nanded-431 606, India
  • Department of Physics, The Institute of Science, Fort, Mumbai-400 032, India
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv129n635kz
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