The formation of NaxC72(1 ≤ x ≤ 7) on a single layer graphene surface:a first-principles study

SUN Wen; YANG Shao-bin; SHEN Ding; DONG Wei

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SUN Wen, YANG Shao-bin, SHEN Ding, DONG Wei. The formation of NaxC72(1 ≤ x ≤ 7) on a single layer graphene surface:a first-principles study. New Carbon Mater., 2019, 34(2): 146-152.

Citation:

SUN Wen, YANG Shao-bin, SHEN Ding, DONG Wei. The formation of Na_xC₇₂(1 ≤ x ≤ 7) on a single layer graphene surface:a first-principles study. New Carbon Mater., 2019, 34(2): 146-152.

SUN Wen, YANG Shao-bin, SHEN Ding, DONG Wei. The formation of NaxC72(1 ≤ x ≤ 7) on a single layer graphene surface:a first-principles study. New Carbon Mater., 2019, 34(2): 146-152.

Citation:

SUN Wen, YANG Shao-bin, SHEN Ding, DONG Wei. The formation of Na_xC₇₂(1 ≤ x ≤ 7) on a single layer graphene surface:a first-principles study. New Carbon Mater., 2019, 34(2): 146-152.

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The formation of Na_xC₇₂(1 ≤ x ≤ 7) on a single layer graphene surface:a first-principles study

College of Material Science and Engineering, Liaoning Technical University, Fuxin 123000, China

Funds: National Natural Science Foundation of China(51274119).

Received Date: 2019-02-12
Accepted Date: 2019-04-30
Rev Recd Date: 2019-04-10
Publish Date: 2019-04-28

Abstract

Abstract

The formation of Na_xC₇₂ (1 ≤ x ≤ 7) on a single layer graphene surface was investigated using a first-principles study based on density functional theory. Adsorption sites, the lowest energy structures, the adsorption energy, Mulliken population, density difference, electron localization function (ELF) and the partial density of states (PDOS) of Na_xC₇₂(1 ≤ x ≤ 7) were calculated. It was found, based on the calculation of absorption energy, that the optimum formation mode of Na_xC₇₂(1 ≤ x ≤ 7) is that Na atoms are adsorbed on graphene bilaterally when x<5 and a Na cluster is formed when x ≥ 5. The average voltages of Na_xC₇₂ decrease with x when x<5 and increase with x when x ≥ 5. The maximum sodium storage capacity is 124 mAh/g, corresponding to a structure of Na₄C₇₂. The weak ionic bonds between Na atoms and graphene are formed by charge transfer from Na 3s to graphene π^*, and metallic bonds are found between Na atoms in Na cluster as revealed by density difference, ELF and Mulliken population. Moreover, PDOS results show that the Fermi level of Na_xC₇₂(1 ≤ x ≤ 7) shifts to the graphene π^* with increasing x, resulting in an increase of electronic conductivity.
- Sodium batteries,
- Hard carbon,
- Sodium cluster,
- Anode materials

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