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First-principles study of hydrogen storage on Li, Na and K-decorated defective boron nitride nanosheets

  • Regular Article - Solid State and Materials
  • Published:
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Abstract

The hydrogen storage properties of alkali metals (AM) atom decorated defective boron nitride nanosheets (BNNSs) are systematically investigated using First-principles calculations. AM atoms are well dispersed on the BNNSs with B vacancy and BN divacancy defects without the problem of clustering. There are up to four, six and six polarized H2 molecules adsorbed on per Li, Na and K atoms, respectively, with the average adsorption energy of 0.157–0.243 eV/H2. Electronic structure analysis reveals that the H2 molecules are adsorbed via polarization mechanism and orbital hybridization between AM atoms and H2 molecules. For double-sided AM atoms adsorption, the corresponding theoretical hydrogen gravimetric density reaches up to 6.65–9.00 wt%. Using van’t Hoff equation and ab initio molecular dynamics simulations, the thermal stability of the H2 adsorbed system is also investigated.

Graphical abstract

Both the polarization mechanism and the orbital hybridization are responsible for the adsorption of hydrogen molecules.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors comment: All the results presented in the paper can be reproduced with the information provided in the manuscript. The authors can be contacted for further information.] This manuscript has data included as electronic supplementary material. The online version of this article contains supplementary material, which is available to authorized users.

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Acknowledgements

The work is financially supported by the NSF of China (Grant No. 11664032).

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Authors and Affiliations

  1. School of Physics and Electronic-Electrical Engineering, Ningxia University, Yinchuan, 750021, Ningxia, People’s Republic of China

    Li-Chun Wang, Zhi-Cai Zhang, Liang-Cai Ma & Ling Ma

  2. College of Physics and Information Technology, Shaanxi Normal University, Xian, 710119, Shaanxi, People’s Republic of China

    Jian-Min Zhang

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Contributions

LCW, ZCZ, and LCM did the mainly calculations and wrote the manuscript. LM and JMZ contributed to the discussion of the computational methods and results.

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Correspondence to Liang-Cai Ma.

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Wang, LC., Zhang, ZC., Ma, LC. et al. First-principles study of hydrogen storage on Li, Na and K-decorated defective boron nitride nanosheets. Eur. Phys. J. B 95, 50 (2022). https://doi.org/10.1140/epjb/s10051-022-00312-1

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