Application of decaborane (B10H14) and its fluoro derivatives as an anode in Li- ion battery: A DFT Study
کد مقاله : 1068-PHYSCHEM20
مریم یوسفی زاده1، احسان شاکرزاده *2، مهرداد بامداد3
1دانشگاه شهید چمران اهواز
2هیئت علمی/دانشگاه شهید چمران
3هیئت علمی/دانشگاه شهید چمران اهواز
چکیده مقاله:
Alkali metal-ion battery is a common electric energy storage device, and it can be applied as the main power for many electronic devices. application of decaborane (B10H14) and its fluoro derivatives in Li-ion batteries has been investigated through density functional theory (DFT) computations. The results indicate that decaboran (B10H14) has a negative value of cell voltage which is meaningless. A strategy is introduced to improve the performance of B10H14. The hydrogen atoms in different positions are substituted by fluorine atoms. The cell voltage of decaborane fluoro derivatives remarkably increase up to 1.10 V. This investigation may evoke one’s attention to the design of novel anode in Li-ion batteries based on boron nanomaterials.
کلیدواژه ها:
Li- ion battery; Cell voltage; Decaborane, Flourniation; DFT calculation; Nano structure.
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