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Effect of confinement on the structure and energetics of Zundel cation present inside the hydrophobic carbon nanotubes: an ab initio study

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Abstract

Protonated water clusters confined to the carbon nanotube (CNT) channels of sub-nanometer diameter is beyond the realm of a continuum description. The steric compulsions offered by the narrow geometry can restrict the formation of hydrogen bond between the water molecules but enhance water and channel interactions. Herein, we have made an attempt to investigate the factors, which are strongly affecting the structure and energy barrier for proton transfer in Zundel cation under the confinement of CNT by employing dispersion-corrected density functional theory-based methods. Our results reveal that the diverse nature of water–water and water–wall interaction inside the nanotube for different size of CNT channels can have remarkable effects on the energetics of the proton transfer process, geometrical parameters, oscillatory shuttling motion of the proton and various energy components, viz. interaction energy, hydrogen bond energy, etc. Due to these factors, the proton oscillation in Zundel cation is shown to be nonmonotonic in nature with respect to the degree of confinement. Finally, we have demonstrated that the effect of confinement rendered by CNT(6,6) on Zundel cation can be the best suitable candidate among the series of CNTs considered in the present study, for assisting the proton transfer in the Zundel cation easily. These conclusions can have important implications and motivate further investigations to understand the fluidics under confined nanomaterials.

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Acknowledgments

The authors gratefully acknowledge Profs. B. N. Jagatap, R. S. Sharma and P. V. Varde for their kind support and encouragements. They also acknowledge the computer center of BARC for providing the high-performance parallel computing facility (Adhya and Ajeya). S.K.G acknowledges DST-India for Sir J. C Bose Fellowship and also support from the INDO-EU project MONAMI.

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  1. Research Reactor Services Division, Bhabha Atomic Research Centre, Mumbai, 400 085, India

    Manoj K. Tripathy

  2. Theoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai, 400 085, India

    Naresh K. Jena, Alok K. Samanta, Swapan K. Ghosh & K. R. S. Chandrakumar

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  1. Manoj K. Tripathy
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  2. Naresh K. Jena
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Tripathy, M.K., Jena, N.K., Samanta, A.K. et al. Effect of confinement on the structure and energetics of Zundel cation present inside the hydrophobic carbon nanotubes: an ab initio study. Theor Chem Acc 133, 1576 (2014). https://doi.org/10.1007/s00214-014-1576-4

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