Li-Hua Yuan, Ji-Jun Gong, Dao-Bin Wang, Cai-Rong Zhang, Mei-Ling Zhang, Jun-Yan Su, Long Kang. Hydrogen storage capacity of alkali metal atoms decorated porous graphene [J]. Acta Physica Sinica, 2020, 69(6): 068802-1
- Acta Physica Sinica
- Vol. 69, Issue 6, 068802-1 (2020)
Fig. 1. Optimized geometry structure of a alkaline metal atom decorated PG: (a) Li-PG; (b) Na-PG; (c) K-PG.
Fig. 2. Optimized geometry structure of the Li-PG with H2 molecules adsorption. Red digits represent the corresponding bond length of H—H.
Fig. 3. Optimized geometry structure of the Na-PG with H2 molecules adsorption. Red digits represent the corresponding bond length of H—H
Fig. 4. Optimized geometry structure of the K-PG with H2 molecules. Red digits represent the corresponding bond length of H—H
Fig. 5. Partial density of states (PDOS) of a H2 molecule on (a) Li-PG and (b) Na-PG.
Fig. 6. Charge density differences of n H2 adsorbed on Li-PG system for (a) n = 1 and (b) n = 4. The isovalue is taken to be 0.01 e/Å3
Fig. 7. Charge density differences of a H2 adsorbed on Na-PG (a) and K-PG (b) system. The isovalue is taken to be 0.01 e/Å3.
Fig. 8. Optimized geometry structure of the Li-decorated PG with 12 H2 adsorption.
Fig. 9. Equilibrated structure of the 12 H2-Li-PG (a) and fluctuations of total energy as a function of simulation time (b) in AIMD simulations at 300 K.
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Table 1. Adsorption energies (ΔEad) and average adsorption energies (
)of H2 molecules, and the charge of Li (q).
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Table 2. [in Chinese]
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