Single-walled Boron Nitride Pores as Media for Hydrogen Storage: DFT and IGM Study

Authors I.K. Petrushenko
Affiliations

Irkutsk National Research Technical University, 83, Lermontov St., 664074 Irkutsk, Russia

Е-mail [email protected]
Issue Volume 11, Year 2019, Number 4
Dates Received 29 April 2019; revised manuscript received 02 August 2019; published online 22 August 2019
Citation I.K. Petrushenko, J. Nano- Electron. Phys. 11 No 4, 04016 (2019)
DOI https://doi.org/10.21272/jnep.11(4).04016
PACS Number(s) 31.15.E –, 61.48.De, 68.43. – h, 68.43.Bc.
Keywords h_BN (2) , Boron nitride (2) , Hydrogen (20) , DFT (30) , Adsorption (9) , Pore.
Annotation

The search of novel hydrogen storage media is of importance for the transfer to the ‘green’ hydrogen energetics. In this paper, we study hydrogen physisorption on single-walled boron nitride pores (BN) by means of DFT-D3 calculations. A variety of structures, ranging from the planar one to hollow pore models, was involved. It was founded that deep pore models adsorb H2 molecules significantly stronger (adsorption energy, Ea, of – 11.41 to – 19.77 kJ/mol) than planar h_BN (– 3.55 kJ/mol) and slightly bent 5_BN (6.77 kJ/mol). Additional independent gradient model (IGM) analysis was employed to visualize interacting regions between hydrogen and a series of adsorbents. We also clearly reveal the atoms of adsorbents and the adsorbate molecule participating in the interaction more. We unambiguously show that peripheral atoms of the adsorbents give nearly negligible input in the total non-covalent interactions. The present results should expand our understanding of the fundamental basis of hydrogen storage using BN pore models.

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