Ab Initio Screening of Doped Mg(AlH<sub>4</sub>)<sub>2</sub> Systems for Conversion-Type Lithium Storage
In this work, we have explored the potential applications of pure and various doped Mg(AlH<sub>4</sub>)<sub>2</sub> as Li-ion battery conversion electrode materials using density functional theory (DFT) calculations. Through the comparisons of the electrochemical specific cap...
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2019-08-01
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| Online Access: | https://www.mdpi.com/1996-1944/12/16/2599 |
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| author | Zhao Qian Hongni Zhang Guanzhong Jiang Yanwen Bai Yingying Ren Wenzheng Du Rajeev Ahuja |
| author_facet | Zhao Qian Hongni Zhang Guanzhong Jiang Yanwen Bai Yingying Ren Wenzheng Du Rajeev Ahuja |
| author_sort | Zhao Qian |
| collection | DOAJ |
| description | In this work, we have explored the potential applications of pure and various doped Mg(AlH<sub>4</sub>)<sub>2</sub> as Li-ion battery conversion electrode materials using density functional theory (DFT) calculations. Through the comparisons of the electrochemical specific capacity, the volume change, the average voltage, and the electronic bandgap, the Li-doped material is found to have a smaller bandgap and lower average voltage than the pure system. The theoretical specific capacity of the Li-doped material is 2547.64 mAhg<sup>−1</sup> with a volume change of 3.76% involving the electrode conversion reaction. The underlying reason for property improvement has been analyzed by calculating the electronic structures. The strong hybridization between Lis-state with H s-state influences the performance of the doped material. This theoretical research is proposed to help the design and modification of better light-metal hydride materials for Li-ion battery conversion electrode applications. |
| first_indexed | 2024-04-12T03:12:17Z |
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| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-04-12T03:12:17Z |
| publishDate | 2019-08-01 |
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| spelling | doaj.art-719edb242a954bf6a8b6303de8b0eb482022-12-22T03:50:19ZengMDPI AGMaterials1996-19442019-08-011216259910.3390/ma12162599ma12162599Ab Initio Screening of Doped Mg(AlH<sub>4</sub>)<sub>2</sub> Systems for Conversion-Type Lithium StorageZhao Qian0Hongni Zhang1Guanzhong Jiang2Yanwen Bai3Yingying Ren4Wenzheng Du5Rajeev Ahuja6Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University & Shenzhen Institute of Shandong University, Shenzhen 518057, ChinaShandong Management University, Jinan 250100, ChinaKey Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University & Shenzhen Institute of Shandong University, Shenzhen 518057, ChinaKey Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University & Shenzhen Institute of Shandong University, Shenzhen 518057, ChinaKey Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University & Shenzhen Institute of Shandong University, Shenzhen 518057, ChinaKey Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University & Shenzhen Institute of Shandong University, Shenzhen 518057, ChinaCondensed Matter Theory Group, Department of Physics and Astronomy, Ångström Laboratory, Uppsala University, SE-75237 Uppsala, SwedenIn this work, we have explored the potential applications of pure and various doped Mg(AlH<sub>4</sub>)<sub>2</sub> as Li-ion battery conversion electrode materials using density functional theory (DFT) calculations. Through the comparisons of the electrochemical specific capacity, the volume change, the average voltage, and the electronic bandgap, the Li-doped material is found to have a smaller bandgap and lower average voltage than the pure system. The theoretical specific capacity of the Li-doped material is 2547.64 mAhg<sup>−1</sup> with a volume change of 3.76% involving the electrode conversion reaction. The underlying reason for property improvement has been analyzed by calculating the electronic structures. The strong hybridization between Lis-state with H s-state influences the performance of the doped material. This theoretical research is proposed to help the design and modification of better light-metal hydride materials for Li-ion battery conversion electrode applications.https://www.mdpi.com/1996-1944/12/16/2599conversion electrodedoping designlithium storagelight metal hydridesdensity functional theoryelectronic structures |
| spellingShingle | Zhao Qian Hongni Zhang Guanzhong Jiang Yanwen Bai Yingying Ren Wenzheng Du Rajeev Ahuja Ab Initio Screening of Doped Mg(AlH<sub>4</sub>)<sub>2</sub> Systems for Conversion-Type Lithium Storage Materials conversion electrode doping design lithium storage light metal hydrides density functional theory electronic structures |
| title | Ab Initio Screening of Doped Mg(AlH<sub>4</sub>)<sub>2</sub> Systems for Conversion-Type Lithium Storage |
| title_full | Ab Initio Screening of Doped Mg(AlH<sub>4</sub>)<sub>2</sub> Systems for Conversion-Type Lithium Storage |
| title_fullStr | Ab Initio Screening of Doped Mg(AlH<sub>4</sub>)<sub>2</sub> Systems for Conversion-Type Lithium Storage |
| title_full_unstemmed | Ab Initio Screening of Doped Mg(AlH<sub>4</sub>)<sub>2</sub> Systems for Conversion-Type Lithium Storage |
| title_short | Ab Initio Screening of Doped Mg(AlH<sub>4</sub>)<sub>2</sub> Systems for Conversion-Type Lithium Storage |
| title_sort | ab initio screening of doped mg alh sub 4 sub sub 2 sub systems for conversion type lithium storage |
| topic | conversion electrode doping design lithium storage light metal hydrides density functional theory electronic structures |
| url | https://www.mdpi.com/1996-1944/12/16/2599 |
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