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

• Authors: P. Tavhare , N. Wadnerkar , V. Kalamse , Ajay Chaudhari
• Languages of publication: 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.

Keywords

EN

88.30.R-; 31.15.A-; 31.15.E-

Discipline

• 31.15.E-: Density-functional theory
• 31.15.A-: Ab initiocalculations
• 88.30.R-: Hydrogen storage

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 6
• Pages: 1257-1262

Dates

published

2016-06

received

2016-01-04

(unknown)

2016-03-28

Contributors

author

P. Tavhare

• Department of Physics, The Institute of Science, Fort, Mumbai-400 032, India

author

N. Wadnerkar

• School of Physical Sciences, S.R.T.M. University, Nanded-431 606, India

author

V. Kalamse

• Shri Guru Gobind Singhji Institute of Engineering and Technology, Nanded-431 606, India

author

Ajay Chaudhari

• Department of Physics, The Institute of Science, Fort, Mumbai-400 032, India

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Identifiers

DOI

10.12693/APhysPolA.129.1257