Hexagonal boron nitride (h-BN) sheets decorated with OLi, ONa, and Li2F molecules for enhanced energy storage

Naqvi, Syeda Rabab, Rao, Gollu Sankar, Luo, Wei, Ahuja, Rajeev and Hussain, Tanveer (2017) Hexagonal boron nitride (h-BN) sheets decorated with OLi, ONa, and Li2F molecules for enhanced energy storage. ChemPhysChem, 18 5: 513-518. doi:10.1002/cphc.201601063


Author Naqvi, Syeda Rabab
Rao, Gollu Sankar
Luo, Wei
Ahuja, Rajeev
Hussain, Tanveer
Title Hexagonal boron nitride (h-BN) sheets decorated with OLi, ONa, and Li2F molecules for enhanced energy storage
Formatted title
Hexagonal boron nitride (h-BN) sheets decorated with OLi, ONa, and Li2F molecules for enhanced energy storage
Journal name ChemPhysChem   Check publisher's open access policy
ISSN 1439-7641
1439-4235
Publication date 2017-01-18
Sub-type Article (original research)
DOI 10.1002/cphc.201601063
Open Access Status Not yet assessed
Volume 18
Issue 5
Start page 513
End page 518
Total pages 7
Place of publication Weinheim, Germany
Publisher Wiley - V C H Verlag GmbH & Co. KGaA
Language eng
Subject 3107 Atomic and Molecular Physics, and Optics
1606 Physical and Theoretical Chemistry
Abstract First-principles electronic structure calculations were carried out on hexagonal boron nitride (h-BN) sheets functionalized with small molecules, such as OLi, ONa, and LiF, to study their hydrogen (H) storage properties. We found that OLi and ONa strongly adsorb on h-BN sheets with reasonably large inter-adsorbent separations, which is desirable for H storage. Ab initio molecular dynamics (MD) simulations further confirmed the structural stability of OLi-BN and ONa-BN systems at 400 K. On the other hand, LiF molecules form clusters over the surface of h-BN at higher temperatures. We performed a Bader charge investigation to explore the nature of binding between the functionalized molecules and h-BN sheets. The density of states (DOS) revealed that functionalized h-BN sheets become metallic with two-sided coverage of each type of molecules. Hydrogenation of OLi-BN and ONa-BN revealed that the functionalized systems adsorb multiple H molecules around the Li and Na atoms, with H adsorption energies ranging from 0.20 to 0.28 eV, which is desirable for an efficient H storage material.
Formatted abstract
First-principles electronic structure calculations were carried out on hexagonal boron nitride (h-BN) sheets functionalized with small molecules, such as OLi, ONa, and Li2F, to study their hydrogen (H2) storage properties. We found that OLi and ONa strongly adsorb on h-BN sheets with reasonably large inter-adsorbent separations, which is desirable for H2 storage. Ab initio molecular dynamics (MD) simulations further confirmed the structural stability of OLi-BN and ONa-BN systems at 400K. On the other hand, Li2F molecules form clusters over the surface of h-BN at higher temperatures. We performed a Bader charge investigation to explore the nature of binding between the functionalized molecules and h-BN sheets. The density of states (DOS) revealed that functionalized h-BN sheets become metallic with two-sided coverage of each type of molecules. Hydrogenation of OLi-BN and ONa-BN revealed that the functionalized systems adsorb multiple H2 molecules around the Li and Na atoms, with H2 adsorption energies ranging from 0.20 to 0.28eV, which is desirable for an efficient H2 storage material.
Keyword Electronic properties
Functionalization
Hydrogenation
Nanosheets
Structural stability
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
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