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.
The structures of different BNACs and the adsorption sites of the Li atom.
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.
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.
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.
The calculated PBE and PBE+vdW adsorption energies as a function of the number of adsorbed H2 for different Li-BNAC system.
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.
(a) Side view and (b) top view of Li3-N5B4-Li3. (c) Side view and (d) top view of 15H2-Li3-N5B4.
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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