Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion Batteries
In this work, we investigated composite materials based on graphene and carbon nanotubes with a silicon cluster from the standpoint of using them as Li-ion battery (LIB) and Na-ion battery (NIB) anodes. For our study, we used the density functional theory method, taking into account the van der Waal...
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| Format: | Article |
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MDPI AG
2021-07-01
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| Online Access: | https://www.mdpi.com/2311-5629/7/3/57 |
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| author | Dmitry A. Kolosov Olga E. Glukhova |
| author_facet | Dmitry A. Kolosov Olga E. Glukhova |
| author_sort | Dmitry A. Kolosov |
| collection | DOAJ |
| description | In this work, we investigated composite materials based on graphene and carbon nanotubes with a silicon cluster from the standpoint of using them as Li-ion battery (LIB) and Na-ion battery (NIB) anodes. For our study, we used the density functional theory method, taking into account the van der Waals interaction. The cavities of the composite were filled with lithium and sodium, and the energy characteristics of the structure were calculated through SIESTA molecular dynamics. The calculations showed the negative energy of adsorption for lithium and sodium and the negative value of the heat of formation of the composites. The introduction of a silicon cluster led to an increase in the specific capacity by 22.2% for the sodium and 37% for the lithium in comparison with the pure composite. The calculation of the transmission function showed a decrease in the resistance of the composite when a silicon cluster was added to the composite. We predict that the application of the considered composite will increase the efficiency of existing lithium-ion and sodium-ion batteries. |
| first_indexed | 2024-03-10T07:50:18Z |
| format | Article |
| id | doaj.art-5ec9f13856d94f32aaca0923273acdff |
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| issn | 2311-5629 |
| language | English |
| last_indexed | 2024-03-10T07:50:18Z |
| publishDate | 2021-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | C |
| spelling | doaj.art-5ec9f13856d94f32aaca0923273acdff2023-11-22T12:19:52ZengMDPI AGC2311-56292021-07-01735710.3390/c7030057Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion BatteriesDmitry A. Kolosov0Olga E. Glukhova1Institute of Physics, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, RussiaInstitute of Physics, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, RussiaIn this work, we investigated composite materials based on graphene and carbon nanotubes with a silicon cluster from the standpoint of using them as Li-ion battery (LIB) and Na-ion battery (NIB) anodes. For our study, we used the density functional theory method, taking into account the van der Waals interaction. The cavities of the composite were filled with lithium and sodium, and the energy characteristics of the structure were calculated through SIESTA molecular dynamics. The calculations showed the negative energy of adsorption for lithium and sodium and the negative value of the heat of formation of the composites. The introduction of a silicon cluster led to an increase in the specific capacity by 22.2% for the sodium and 37% for the lithium in comparison with the pure composite. The calculation of the transmission function showed a decrease in the resistance of the composite when a silicon cluster was added to the composite. We predict that the application of the considered composite will increase the efficiency of existing lithium-ion and sodium-ion batteries.https://www.mdpi.com/2311-5629/7/3/57graphenecarbon nanotubescapacitylithiumsodiumdensity functional theory |
| spellingShingle | Dmitry A. Kolosov Olga E. Glukhova Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion Batteries C graphene carbon nanotubes capacity lithium sodium density functional theory |
| title | Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion Batteries |
| title_full | Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion Batteries |
| title_fullStr | Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion Batteries |
| title_full_unstemmed | Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion Batteries |
| title_short | Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion Batteries |
| title_sort | ab initio study of porous graphene cnt silicon composite for li ion and na ion batteries |
| topic | graphene carbon nanotubes capacity lithium sodium density functional theory |
| url | https://www.mdpi.com/2311-5629/7/3/57 |
| work_keys_str_mv | AT dmitryakolosov abinitiostudyofporousgraphenecntsiliconcompositeforliionandnaionbatteries AT olgaeglukhova abinitiostudyofporousgraphenecntsiliconcompositeforliionandnaionbatteries |