Acta Physica Sinica, Volume. 69, Issue 6, 068802-1(2020)
Figures & Tables(11)
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)
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.
Table 1. Adsorption energies (ΔEad) and average adsorption energies ( )of H2 molecules, and the charge of Li (q).
View tableView in ArticleTable 1. Adsorption energies (ΔEad) and average adsorption energies ( )of H2 molecules, and the charge of Li (q).
n(H2) 1 2 3 4 ΔEad /eV –0.308 –0.239 –0.249 –0.044 $\Delta {\bar E_{{\rm{ad}}}}$ –0.308 –0.274 –0.266 –0.225 q /e 1.23 1.40 1.56 1.56
Table 2. [in Chinese]
View tableView in ArticleTable 2. [in Chinese]
n(H2) 1 2 3 ΔEh1/eV –0.202 –0.262 –0.215 ΔEh2/eV –0.234 –0.117 –0.166
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Li-Hua Yuan, Ji-Jun Gong, Dao-Bin Wang, Cai-Rong Zhang, Mei-Ling Zhang, Jun-Yan Su, Long Kang.
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Received: May. 7, 2019
Accepted: --
Published Online: Nov. 19, 2020
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