THE DENSITY FUNCTIONAL THEORY STUDY OF Li-ION DIFFUSION IN Na-DOPED Li4Ti5O12 AS LITHIUM-ION BATTERY ANODE
Spinel phase lithium titanate (Li4Ti5O12 or LTO) has been studied as an alternative anode material with a “zero-strain” characteristic structure to improve safety, cycling stability, and rate performance. LTO offers stable Li-ion diffusion at a higher charge-discharge rate without noticeable structu...
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Universitas Negeri Jakarta
2022-12-01
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| Series: | Spektra: Jurnal Fisika dan Aplikasinya |
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| Online Access: | https://journal.unj.ac.id/unj/index.php/spektra/article/view/29695 |
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| author | Achda Fitriah Anugrah Azhar Adam Badra Cahaya Edi Suprayoga Muhammad Aziz Majidi |
| author_facet | Achda Fitriah Anugrah Azhar Adam Badra Cahaya Edi Suprayoga Muhammad Aziz Majidi |
| author_sort | Achda Fitriah |
| collection | DOAJ |
| description | Spinel phase lithium titanate (Li4Ti5O12 or LTO) has been studied as an alternative anode material with a “zero-strain” characteristic structure to improve safety, cycling stability, and rate performance. LTO offers stable Li-ion diffusion at a higher charge-discharge rate without noticeable structural change. However, LTO exhibits low electronic conductivity and low Li-ion diffusion compared to graphite-based anode materials, limiting its rate capability. In this study, we investigate the impact of Na atom doping on the diffusion rate in the Li4Ti5O12 (LTO) spinel phase using the density functional theory (DFT). Based on the nudged elastic band (NEB) calculation, we obtain the energy barrier values and each diffusion pathway, with barrier energy varying about 0.3~0.4 eV and affecting the value of the diffusion constant obtained. The study reveals the role of Na atom doping in the lithium-ion diffusion in NaxLi4-xTi5O12 for battery anode material. |
| format | Article |
| id | doaj-art-07babcef856e4c4f9a5b68eb9b49d29e |
| institution | OA Journals |
| issn | 2541-3384 2541-3392 |
| language | English |
| publishDate | 2022-12-01 |
| publisher | Universitas Negeri Jakarta |
| record_format | Article |
| series | Spektra: Jurnal Fisika dan Aplikasinya |
| spelling | doaj-art-07babcef856e4c4f9a5b68eb9b49d29e2025-08-20T01:59:13ZengUniversitas Negeri JakartaSpektra: Jurnal Fisika dan Aplikasinya2541-33842541-33922022-12-017315115810.21009/SPEKTRA.073.0424278THE DENSITY FUNCTIONAL THEORY STUDY OF Li-ION DIFFUSION IN Na-DOPED Li4Ti5O12 AS LITHIUM-ION BATTERY ANODEAchda Fitriah0Anugrah Azhar1Adam Badra Cahaya2Edi Suprayoga3Muhammad Aziz Majidi4Department of Physics, Faculty of Mathematics and Natural Sciences, University of Indonesia, Depok 16424, IndonesiaPhysics Study Program, Faculty of Sciences and Technology, Syarif Hidayatullah State Islamic University Jakarta, South Tangerang 15412, IndonesiaDepartment of Physics, Faculty of Mathematics and Natural Sciences, University of Indonesia, Depok 16424, IndonesiaResearch Center for Quantum Physics, National Research and Innovation Agency (BRIN), South Tangerang 15214, IndonesiaDepartment of Physics, Faculty of Mathematics and Natural Sciences, University of Indonesia, Depok 16424, IndonesiaSpinel phase lithium titanate (Li4Ti5O12 or LTO) has been studied as an alternative anode material with a “zero-strain” characteristic structure to improve safety, cycling stability, and rate performance. LTO offers stable Li-ion diffusion at a higher charge-discharge rate without noticeable structural change. However, LTO exhibits low electronic conductivity and low Li-ion diffusion compared to graphite-based anode materials, limiting its rate capability. In this study, we investigate the impact of Na atom doping on the diffusion rate in the Li4Ti5O12 (LTO) spinel phase using the density functional theory (DFT). Based on the nudged elastic band (NEB) calculation, we obtain the energy barrier values and each diffusion pathway, with barrier energy varying about 0.3~0.4 eV and affecting the value of the diffusion constant obtained. The study reveals the role of Na atom doping in the lithium-ion diffusion in NaxLi4-xTi5O12 for battery anode material.https://journal.unj.ac.id/unj/index.php/spektra/article/view/29695lithium-ion batterylithium titanateli-ion diffusiondft |
| spellingShingle | Achda Fitriah Anugrah Azhar Adam Badra Cahaya Edi Suprayoga Muhammad Aziz Majidi THE DENSITY FUNCTIONAL THEORY STUDY OF Li-ION DIFFUSION IN Na-DOPED Li4Ti5O12 AS LITHIUM-ION BATTERY ANODE Spektra: Jurnal Fisika dan Aplikasinya lithium-ion battery lithium titanate li-ion diffusion dft |
| title | THE DENSITY FUNCTIONAL THEORY STUDY OF Li-ION DIFFUSION IN Na-DOPED Li4Ti5O12 AS LITHIUM-ION BATTERY ANODE |
| title_full | THE DENSITY FUNCTIONAL THEORY STUDY OF Li-ION DIFFUSION IN Na-DOPED Li4Ti5O12 AS LITHIUM-ION BATTERY ANODE |
| title_fullStr | THE DENSITY FUNCTIONAL THEORY STUDY OF Li-ION DIFFUSION IN Na-DOPED Li4Ti5O12 AS LITHIUM-ION BATTERY ANODE |
| title_full_unstemmed | THE DENSITY FUNCTIONAL THEORY STUDY OF Li-ION DIFFUSION IN Na-DOPED Li4Ti5O12 AS LITHIUM-ION BATTERY ANODE |
| title_short | THE DENSITY FUNCTIONAL THEORY STUDY OF Li-ION DIFFUSION IN Na-DOPED Li4Ti5O12 AS LITHIUM-ION BATTERY ANODE |
| title_sort | density functional theory study of li ion diffusion in na doped li4ti5o12 as lithium ion battery anode |
| topic | lithium-ion battery lithium titanate li-ion diffusion dft |
| url | https://journal.unj.ac.id/unj/index.php/spektra/article/view/29695 |
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