Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrogen storage medium

Author:

Panigrahi Puspamitra1234,Kumar Ashok1234,Bae Hyeonhu567,Lee Hoonkyung567ORCID,Ahuja Rajeev89101112ORCID,Hussain Tanveer13141516ORCID

Affiliation:

1. Centre for Clean Energy and Nano Convergence

2. Hindustan Institute of Technology and Science

3. Chennai 603103

4. India

5. Department of Physics, Konkuk University

6. Seoul 05029

7. Republic of Korea

8. Condensed Matter Theory Group

9. Department of Physics and Astronomy

10. S-75120 Uppsala

11. Sweden

12. Applied Materials Physics

13. School of Molecular Sciences

14. The University of Western Australia

15. Perth

16. Australia

Abstract

By using first principles density functional theory simulations, we report detailed geometries, electronic structures and hydrogen (H2) storage properties of boron nitride nanotubes (BNNTs) doped with selective polylithiated molecules (CLi2).

Funder

Vetenskapsrådet

Stiftelsen Olle Engkvist Byggmästare

National Research Foundation of Korea

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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