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Hexagonal Boron Nitride (h‐BN) Sheets Decorated with OLi, ONa, and Li 2 F Molecules for Enhanced Energy Storage
Author(s) -
Naqvi Syeda Rabab,
Rao Gollu Sankar,
Luo Wei,
Ahuja Rajeev,
Hussain Tanveer
Publication year - 2017
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201601063
Subject(s) - hydrogen storage , adsorption , molecule , boron nitride , hexagonal boron nitride , boron , materials science , ab initio , binding energy , density functional theory , crystallography , hydrogen , ab initio quantum chemistry methods , chemistry , computational chemistry , nanotechnology , atomic physics , organic chemistry , physics , graphene
First‐principles electronic structure calculations were carried out on hexagonal boron nitride (h‐BN) sheets functionalized with small molecules, such as OLi, ONa, and Li 2 F, to study their hydrogen (H 2 ) 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 2 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, Li 2 F 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 2 molecules around the Li and Na atoms, with H 2 adsorption energies ranging from 0.20 to 0.28 eV, which is desirable for an efficient H 2 storage material.