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First-principles study on the enhancement of lithium storage capacity in boron doped graphene
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Image of FIG. 1.
FIG. 1.

(a) The DOS of pristine and boron doped graphene. (b) A schematic map showing one Li ion adsorbed on boron doped graphene. The red line indicates the hexagon center, and 1, 2, and 3 represent the three high symmetry sites: the top, bridge, and hollow, respectively. Contour plots of the electron density along the graphene plane for pristine and boron doped graphene are shown in the left and right insets of (a), respectively.

Image of FIG. 2.
FIG. 2.

Schematic map of two Li ions adsorbed on boron doped graphene: (a), (b), and (c) illustrate the , and configurations, respectively. The numbers show the distance between the two Li ions. (d) The structure for adsorption of six Li ions. The purple and yellow balls represent Li ions located at up and down sites, respectively. The pink balls represent sites occupied by boron.

Image of FIG. 3.
FIG. 3.

(a) Average charge and adsorption energy of Li ion vs number of Li ions, (b) the total DOS of the case where six Li ions are adsorbed, and (c) the corresponding total, and the p and s contributions to the DOS from Li ions.


Generic image for table
Table I.

The relaxed Li-graphene distance, the average net charge, and adsorption energy of Li ions in and compounds, respectively. The pure adsorption energy between Li ions and the host is shown in parentheses.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study on the enhancement of lithium storage capacity in boron doped graphene