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  Anti-Kubas Type Interaction in Hydrogen Storage on a Li Decorated BHNH Sheet: A First-Principles Based Study

Bhattacharya, S., Bhattacharya, A., & Das, G. (2012). Anti-Kubas Type Interaction in Hydrogen Storage on a Li Decorated BHNH Sheet: A First-Principles Based Study. The Journal of Physical Chemistry C, 116(5), 3840-3844. doi:10.1021/jp210355n.

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Bhattacharya, Saswata1, 2, Autor           
Bhattacharya, A. 1, Autor
Das, G.P.1, Autor
Affiliations:
1Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India bS Supporting, ou_persistent22              
2Theory, Fritz Haber Institute, Max Planck Society, Berlin, DE, ou_634547              

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 Zusammenfassung: We have performed first-principles DFT calculations to explore the possibility of using a metal-functionalized hydrogenated BN sheet for storage of molecular hydrogen. The chair BHNH conformer is ideally suited for adsorption of metal adatoms on the surface of the sheet. The Li metal, in particular, binds to the sheet with a binding energy (∼0.88 eV/Li atom) and becomes cationic, which thereby attracts hydrogen molecules. However, the interaction of the BHNH sheet and the absorbed H2 molecules with Li+ is different from the conventionally known Dewar coordination or Kubas-type interaction for hydrogen storage. Each Li+ can adsorb up to four H2 molecules, and the hydrogen binding energy is in the desired energy window for effective storage of molecular hydrogen. The fully Li-functionalized BHNH sheet yields a reasonably high gravimetric density, which is more than 7 wt %.

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Sprache(n): eng - English
 Datum: 2011-10-272011-12-192011-12-192012-02-09
 Publikationsstatus: Erschienen
 Seiten: 5
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1021/jp210355n
 Art des Abschluß: -

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Titel: The Journal of Physical Chemistry C
  Andere : J. Phys. Chem. C
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Washington DC : American Chemical Society
Seiten: - Band / Heft: 116 (5) Artikelnummer: - Start- / Endseite: 3840 - 3844 Identifikator: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766