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

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Abstract

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 Møller–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.

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Acknowledgement

The financial support from CSIR, New Delhi, India (Grant No. 03(1223)/12/EMR-II) is gratefully acknowledged.

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Authors and Affiliations

  1. Department of Physics, The Institute of Science, Fort, Mumbai, 400032, India

    Priyanka Tavhare & Ajay Chaudhari

  2. School of Physical Sciences, S. R. T. M. University, Nanded, 431606, India

    Priyanka Tavhare, Vijayanand Kalamse & Radhika Bhosale

Authors
  1. Priyanka Tavhare
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  2. Vijayanand Kalamse
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  3. Radhika Bhosale
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  4. Ajay Chaudhari
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Correspondence to Vijayanand Kalamse or Ajay Chaudhari.

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Tavhare, P., Kalamse, V., Bhosale, R. et al. Interaction of molecular hydrogen with alkali and transition metal-doped acetylene complexes. Struct Chem 26, 823–829 (2015). https://doi.org/10.1007/s11224-014-0547-7

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  • DOI: https://doi.org/10.1007/s11224-014-0547-7

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