M Yousefizadeh - Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
E Shakerzadeh - Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
M Bamdad - Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran

Application of decaborane (B10H14) and its fluoro derivatives in Li-ion batteries has been investigatedthrough density functional theory (DFT) computations. The results indicate that decaborane (B10H14) has a negativevalue of cell voltage which is meaningless. A strategy is introduced to improve the performance of B10H14. Thehydrogen atoms in different positions are substituted by fluorine atoms. The cell voltage of decaborane fluoroderivatives remarkably increase up to 1.10 V. This investigation may evoke one’s attention to the design of novelanode in Li-ion batteries based on boron nanomaterials.

Li- ion battery; Cell voltage; Decaborane, Flourniation; DFT calculations; Nanostructure