A computational study on the potential application of zigzag carbon nanotubes in Mg-ion batteries
Although Li-ion batteries are extensively applied for different purposes, they suffer from safety problems, high cost, and short lifetime. Because of low cost, wide availability, and nontoxicity of magnesium, Mg-ion batteries (MIB) might be a good alternative to Li-ion batteries. Here, applying dens...
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Published in: | Structural chemistry Vol. 31; no. 3; pp. 1073 - 1078 |
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Main Author: | |
Format: | Journal Article |
Language: | English |
Published: |
New York
Springer US
01-06-2020
Springer Nature B.V |
Subjects: | |
Online Access: | Get full text |
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Summary: | Although Li-ion batteries are extensively applied for different purposes, they suffer from safety problems, high cost, and short lifetime. Because of low cost, wide availability, and nontoxicity of magnesium, Mg-ion batteries (MIB) might be a good alternative to Li-ion batteries. Here, applying density functional theory calculations, we examined the potential application of zigzag (4,0), (5,0), (6,0), (7,0), and (8,0) carbon nanotubes in the anode of MIBs. We found that by increasing the tube diameter, the Mg
2+
adsorption energies are very slightly changed but the Mg adsorption sharply decreased indicating that the adsorption of Mg atom much more depends on the tube diameter and its adsorption energy is the key parameter for generating a cell voltage. We showed that by increasing the curvature of the CNT, the charge transfer is sharply increased upon Mg atom so that in the highest curvature, the interaction becomes ionic in nature with a Jahn-Teller distortion in the CNT structure. However, by increasing the CNT diameter, the cell voltage of MIB increased, from 4.0 V in the (4,0) to 5.3 V in the (8,0) CNT. |
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ISSN: | 1040-0400 1572-9001 |
DOI: | 10.1007/s11224-019-01485-9 |