Ab Initio Screening of Doped Mg(AlH4)2 Systems for Conversion-Type Lithium Storage
| Autor: | Guanzhong Jiang, Hongni Zhang, Zhao Qian, Yingying Ren, Rajeev Ahuja, Wenzheng Du, Yanwen Bai |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Battery (electricity)
Solid-state chemistry Materials science light metal hydrides Analytical chemistry Ab initio chemistry.chemical_element Materialkemi conversion electrode 02 engineering and technology doping design 010402 general chemistry Electrochemistry lcsh:Technology 01 natural sciences Article electronic structures Materials Chemistry General Materials Science lcsh:Microscopy density functional theory lcsh:QC120-168.85 lcsh:QH201-278.5 lcsh:T Doping 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences chemistry lcsh:TA1-2040 Electrode lcsh:Descriptive and experimental mechanics Lithium Density functional theory lcsh:Electrical engineering. Electronics. Nuclear engineering lithium storage lcsh:Engineering (General). Civil engineering (General) 0210 nano-technology lcsh:TK1-9971 Den kondenserade materiens fysik |
| Zdroj: | Materials Volume 12 Issue 16 Materials, Vol 12, Iss 16, p 2599 (2019) |
| ISSN: | 1996-1944 |
| Popis: | In this work, we have explored the potential applications of pure and various doped Mg(AlH4)2 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&minus 1 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. |
| Databáze: | OpenAIRE |
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