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DFT Study on Planar (CaO) n Rings (n = 1–5) and Their Hydrogen Storage Behavior: Ca–O Versus Mg–O Clusters

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Abstract

In this work, the results of DFT-based calculations on the structures, stabilities, vibrational, electronic, and hydrogen storage behavior of (CaO) n rings are presented and discussed systematically. The equilibrium ring structures of Ca–O clusters for n = 2–5 are found to be stable. Vibrational frequencies and IR intensities further support the enhanced stability with an increase in the size of Ca–O clusters. The HOMO–LUMO surfaces and their derived parameters are used to explain the electronic properties of the titled systems. For efficient hydrogen storage, metals especially, the transition metals with large cohesive energy (CE) suffer from the problem of cohesion as it is expected that the adsorption energies of metal decorated absorbents should be larger than the CEs of metal. In order to avoid this, hydrogen adsorbed directly on the absorbents is preferred. Due to relatively smaller CEs of the s-block metals, hydrogen adsorbs directly on the cluster which indeed solves the problem of cohesion. The hydrogen storage capacity of (CaO) n clusters, considering hydrogen adsorption on (CaO)4 and (CaO)5 rings is studied. The outcomes appear to give meaningful and satisfactory results. Thus the present work is expected to lead further the applications of small clusters for easy, efficient, and eco-friendly hydrogen storage.

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Acknowledgements

A. K. Srivastava acknowledges Council of Scientific and Industrial Research (CSIR), New Delhi, India for a research fellowship [Grant No. 09/107(0359)/2012-EMR-I]. The authors acknowledge the Department of Science and Technology, Government of India, New Delhi, for providing the Computational Facilities in the Department of Chemistry, Indian Institute of Technology Kanpur, India. We thank to the reviewers for their valuable comments and suggestions for improving the manuscript.

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Authors and Affiliations

  1. Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, 226 007, India

    Ambrish Kumar Srivastava & Neeraj Misra

  2. Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, Uttar Pradesh, 208 016, India

    Sarvesh Kumar Pandey

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  1. Ambrish Kumar Srivastava
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  2. Neeraj Misra
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  3. Sarvesh Kumar Pandey
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Correspondence to Sarvesh Kumar Pandey.

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Srivastava, A.K., Misra, N. & Pandey, S.K. DFT Study on Planar (CaO) n Rings (n = 1–5) and Their Hydrogen Storage Behavior: Ca–O Versus Mg–O Clusters. J Clust Sci 29, 57–65 (2018). https://doi.org/10.1007/s10876-017-1306-x

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  • DOI: https://doi.org/10.1007/s10876-017-1306-x

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