Hydrogen Storage in Sc and Li Decorated Metal-Inorganic Framework

Sandeep Kumar, Madhu Samolia, Thogluva Janardhanan Dhilip Kumar

Research output: Contribution to journalArticlepeer-review


Hydrogen is a versatile, clean, and efficient energy carrier considered as an ideal substitute for a future energy source in the automobile industry. A metal-inorganic framework with borazocine (BN) linker resulting in a metal-BN framework (MBF) has been studied for hydrogen storage. Borazocine (B4N4H8) is decorated with metals, M (Sc, Li), and studied the stability and hydrogen storage capacity. Density functional theory with generalized gradient approximation and Perdew-Burke-Ernzerhof functional with double numeric polarized basis set augmented with p-function are used to explore the structural stability, and hydrogen sorption kinetics of metal decorated MBF. It is observed that each Sc and Li physisorbed 4 and 3 H2 molecules, respectively. The BN ring binds with metals (Sc and Li) by Dewar coordination while the metal atoms adsorb H2 molecules by the Kubas-Niu-Rao-Jena mechanism. Molecular dynamics simulations show that the Sc decorated MBF system is stable and the adsorbed hydrogen is reversible at ambient conditions. The low sorption energies indicate that the Sc decorated MBF system is an ideal hydrogen storage material. The H2 storage capacity is found to be 7.80 and 8.25 wt % for Sc and Li decorated MBF, respectively. The high hydrogen wt % indicates that the metal decorated framework is a potential hydrogen storage material.

Original languageEnglish
Pages (from-to)1328-1336
Number of pages9
JournalACS Applied Energy Materials
Issue number3
StatePublished - 26 Mar 2018
Externally publishedYes

Bibliographical note

Funding Information:
This work is financially supported by the Council of Scientific and Industrial Research (CSIR), New Delhi (CSIR Grant 01(2782)14/EMR-II). The interdisciplinary research project for Hydrogen Storage under Renewable and Clean Energy from IIT Ropar is gratefully acknowledged. S.K. thanks SERB, India, for the Senior Research Fellowship.

Publisher Copyright:
© 2018 American Chemical Society.


  • Dewar coordination
  • Kubas-Niu-Rao-Jena interaction
  • desorption temperature
  • hydrogen adsorption-desorption
  • metal-inorganic framework
  • molecular dynamics


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