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Journal Article

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

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons39251

Bhattacharya,  Saswata
Department of Materials Science, Indian Association for the Cultivation of Science;
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0010-76F1-2
Abstract
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 %.