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Theoretical prediction of hydrogen storage on Li-decorated boron nitride atomic chains
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Image of FIG. 1.
FIG. 1.

PDOS for H atom (a) and N atom (b) in one hydrogen molecule dissociated on the N atom of N2B2. (c) Charge density isosurfaces of one hydrogen molecule dissociated on the N atom of the end of the N2B2. Density value is 0.2 e/Å3. (d) Optimized atomic geometries of 3H2/N2B2.

Image of FIG. 2.
FIG. 2.

The structures of different BNACs and the adsorption sites of the Li atom.

Image of FIG. 3.
FIG. 3.

The variation of the binding energies of Li atoms with the length of the BNACs. The atomic structures of Li-N3B2 and Li-N3B2-Li are shown as inserts, respectively.

Image of FIG. 4.
FIG. 4.

PDOS for (a) Li atom and (b) N atom in Li-N3B2. The Fermi level is set as zero. Charge density difference with an isovalue of 0.002 e/ Å3 for the system of Li-N3B2 is shown as an insert. The red and blue iso-surfaces indicate space charge accumulation and depletion, respectively.

Image of FIG. 5.
FIG. 5.

The relaxed structures for H2 adsorb on Li-N3B2 system with different numbers of H2. Panels (a)-(f) show the optimized structures when the number of H2 increases from 1 to 6. The white smaller balls are hydrogen atoms hereafter.

Image of FIG. 6.
FIG. 6.

The calculated PBE and PBE+vdW adsorption energies as a function of the number of adsorbed H2 for different Li-BNAC system.

Image of FIG. 7.
FIG. 7.

The atomic arrangements of (a) Li-N4B3-Li, (b) 6H2-Li-N4B3-Li-6H2, (c) Li2-N4B3-Li2, (d)12H2-Li2-N4B3-Li2-12H2, (e) Li2-N5B4-Li2, (f) 12H2-Li2-N5B4-Li2-12H2.

Image of FIG. 8.
FIG. 8.

(a) Side view and (b) top view of Li3-N5B4-Li3. (c) Side view and (d) top view of 15H2-Li3-N5B4.


Generic image for table
Table I.

The average adsorption energy (eV/H2), the average bond length (Å), and the gravimetric density for the H2 molecules adsorbed on different systems.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical prediction of hydrogen storage on Li-decorated boron nitride atomic chains