Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries
The incorporation of Si16 nanoclusters into the pores of pillared graphene on the base of single-walled carbon nanotubes (SWCNTs) significantly improved its properties as anode material of Li-ion batteries. Quantum-chemical calculation of the silicon-filled pillared graphene efficiency found (I) the...
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| Format: | Article |
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MDPI AG
2020-08-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/10/17/5786 |
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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 | The incorporation of Si16 nanoclusters into the pores of pillared graphene on the base of single-walled carbon nanotubes (SWCNTs) significantly improved its properties as anode material of Li-ion batteries. Quantum-chemical calculation of the silicon-filled pillared graphene efficiency found (I) the optimal mass fraction of silicon (Si)providing maximum anode capacity; (II) the optimal Li: C and Li: Si ratios, when a smaller number of C and Si atoms captured more amount of Li ions; and (III) the conditions of the most energetically favorable delithiation process. For 2D-pillared graphene with a sheet spacing of 2–3 nm and SWCNTs distance of ~5 nm the best silicon concentration in pores was ~13–18 wt.%. In this case the value of achieved capacity exceeded the graphite anode one by 400%. Increasing of silicon mass fraction to 35–44% or more leads to a decrease in the anode capacity and to a risk of pillared graphene destruction. It is predicted that this study will provide useful information for the design of hybrid silicon-carbon anodes for efficient next-generation Li-ion batteries. |
| first_indexed | 2024-03-10T17:03:51Z |
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| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T17:03:51Z |
| publishDate | 2020-08-01 |
| publisher | MDPI AG |
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| spelling | doaj.art-508bdadca07a4e659d9bd27e4a06cdfe2023-11-20T10:52:02ZengMDPI AGApplied Sciences2076-34172020-08-011017578610.3390/app10175786Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion BatteriesDmitry A. Kolosov0Olga E. Glukhova1Department of Physics, Saratov State University, Astrakhanskaya street 83, 410012 Saratov, RussiaDepartment of Physics, Saratov State University, Astrakhanskaya street 83, 410012 Saratov, RussiaThe incorporation of Si16 nanoclusters into the pores of pillared graphene on the base of single-walled carbon nanotubes (SWCNTs) significantly improved its properties as anode material of Li-ion batteries. Quantum-chemical calculation of the silicon-filled pillared graphene efficiency found (I) the optimal mass fraction of silicon (Si)providing maximum anode capacity; (II) the optimal Li: C and Li: Si ratios, when a smaller number of C and Si atoms captured more amount of Li ions; and (III) the conditions of the most energetically favorable delithiation process. For 2D-pillared graphene with a sheet spacing of 2–3 nm and SWCNTs distance of ~5 nm the best silicon concentration in pores was ~13–18 wt.%. In this case the value of achieved capacity exceeded the graphite anode one by 400%. Increasing of silicon mass fraction to 35–44% or more leads to a decrease in the anode capacity and to a risk of pillared graphene destruction. It is predicted that this study will provide useful information for the design of hybrid silicon-carbon anodes for efficient next-generation Li-ion batteries.https://www.mdpi.com/2076-3417/10/17/5786lithium-ion batteryanodesiliconpillared grapheneclusters |
| spellingShingle | Dmitry A. Kolosov Olga E. Glukhova Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries Applied Sciences lithium-ion battery anode silicon pillared graphene clusters |
| title | Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries |
| title_full | Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries |
| title_fullStr | Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries |
| title_full_unstemmed | Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries |
| title_short | Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries |
| title_sort | theoretical study of a new porous 2d silicon filled composite based on graphene and single walled carbon nanotubes for lithium ion batteries |
| topic | lithium-ion battery anode silicon pillared graphene clusters |
| url | https://www.mdpi.com/2076-3417/10/17/5786 |
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