A Novel Membrane-like 2D A’-MoS<sub>2</sub> as Anode for Lithium- and Sodium-Ion Batteries
Currently, new nanomaterials for high-capacity lithium-ion batteries (LIBs) and sodium- ion batteries (SIBs) are urgently needed. Materials combining porous structure (such as representatives of metal–organic frameworks) and the ability to operate both with lithium and sodium (such as transition-met...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-11-01
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| Series: | Membranes |
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| Online Access: | https://www.mdpi.com/2077-0375/12/11/1156 |
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| author | Ekaterina V. Sukhanova Liudmila A. Bereznikova Anton M. Manakhov Hassan S. Al Qahtani Zakhar I. Popov |
| author_facet | Ekaterina V. Sukhanova Liudmila A. Bereznikova Anton M. Manakhov Hassan S. Al Qahtani Zakhar I. Popov |
| author_sort | Ekaterina V. Sukhanova |
| collection | DOAJ |
| description | Currently, new nanomaterials for high-capacity lithium-ion batteries (LIBs) and sodium- ion batteries (SIBs) are urgently needed. Materials combining porous structure (such as representatives of metal–organic frameworks) and the ability to operate both with lithium and sodium (such as transition-metal dichalcogenides) are of particular interest. Our work reports the computational modelling of a new A’-MoS<sub>2</sub> structure and its application in LIBs and SIBs. The A’-MoS<sub>2</sub> monolayer was dynamically stable and exhibited semiconducting properties with an indirect band gap of 0.74 eV. A large surface area, together with the presence of pores resulted in a high capacity of the A’-MoS<sub>2</sub> equal to ~391 mAg<sup>−1</sup> at maximum filling for both Li and Na atoms. High adsorption energies and small values of diffusion barriers indicate that the A’-MoS<sub>2</sub> is promising in the application of anode material in LIBs and SIBs. |
| first_indexed | 2024-03-09T18:09:24Z |
| format | Article |
| id | doaj.art-ee75c863f6bd45d6868af2bf01cb186a |
| institution | Directory Open Access Journal |
| issn | 2077-0375 |
| language | English |
| last_indexed | 2024-03-09T18:09:24Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Membranes |
| spelling | doaj.art-ee75c863f6bd45d6868af2bf01cb186a2023-11-24T09:12:40ZengMDPI AGMembranes2077-03752022-11-011211115610.3390/membranes12111156A Novel Membrane-like 2D A’-MoS<sub>2</sub> as Anode for Lithium- and Sodium-Ion BatteriesEkaterina V. Sukhanova0Liudmila A. Bereznikova1Anton M. Manakhov2Hassan S. Al Qahtani3Zakhar I. Popov4Laboratory of Acoustic Microscopy, Emanuel Institute of Biochemical Physics RAS, 119334 Moscow, RussiaLaboratory of Acoustic Microscopy, Emanuel Institute of Biochemical Physics RAS, 119334 Moscow, RussiaAramco Innovations LLC, Aramco Research Center, 119234 Moscow, RussiaEXPEC Advanced Research Centre, Saudi Aramco, Dhahran 31311, Saudi ArabiaLaboratory of Acoustic Microscopy, Emanuel Institute of Biochemical Physics RAS, 119334 Moscow, RussiaCurrently, new nanomaterials for high-capacity lithium-ion batteries (LIBs) and sodium- ion batteries (SIBs) are urgently needed. Materials combining porous structure (such as representatives of metal–organic frameworks) and the ability to operate both with lithium and sodium (such as transition-metal dichalcogenides) are of particular interest. Our work reports the computational modelling of a new A’-MoS<sub>2</sub> structure and its application in LIBs and SIBs. The A’-MoS<sub>2</sub> monolayer was dynamically stable and exhibited semiconducting properties with an indirect band gap of 0.74 eV. A large surface area, together with the presence of pores resulted in a high capacity of the A’-MoS<sub>2</sub> equal to ~391 mAg<sup>−1</sup> at maximum filling for both Li and Na atoms. High adsorption energies and small values of diffusion barriers indicate that the A’-MoS<sub>2</sub> is promising in the application of anode material in LIBs and SIBs.https://www.mdpi.com/2077-0375/12/11/1156DFTVASPTMDLIBSIBMoS<sub>2</sub> membrane |
| spellingShingle | Ekaterina V. Sukhanova Liudmila A. Bereznikova Anton M. Manakhov Hassan S. Al Qahtani Zakhar I. Popov A Novel Membrane-like 2D A’-MoS<sub>2</sub> as Anode for Lithium- and Sodium-Ion Batteries Membranes DFT VASP TMD LIB SIB MoS<sub>2</sub> membrane |
| title | A Novel Membrane-like 2D A’-MoS<sub>2</sub> as Anode for Lithium- and Sodium-Ion Batteries |
| title_full | A Novel Membrane-like 2D A’-MoS<sub>2</sub> as Anode for Lithium- and Sodium-Ion Batteries |
| title_fullStr | A Novel Membrane-like 2D A’-MoS<sub>2</sub> as Anode for Lithium- and Sodium-Ion Batteries |
| title_full_unstemmed | A Novel Membrane-like 2D A’-MoS<sub>2</sub> as Anode for Lithium- and Sodium-Ion Batteries |
| title_short | A Novel Membrane-like 2D A’-MoS<sub>2</sub> as Anode for Lithium- and Sodium-Ion Batteries |
| title_sort | novel membrane like 2d a mos sub 2 sub as anode for lithium and sodium ion batteries |
| topic | DFT VASP TMD LIB SIB MoS<sub>2</sub> membrane |
| url | https://www.mdpi.com/2077-0375/12/11/1156 |
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