Potential Application of B40 Fullerene as an Innovative Anode Material for Ca-ion Batteries: In Silico Investigation


  • Elham Tahmasebi Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
  • Ehsan Shakerzadeh Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran




B40 fullerene , Open-circuit voltage, Ca-ion batteries, DFT calculations


Density functional theory (DFT) calculations were performed using the PBE0-D3 functional and the 6-31+G(d) basis set to determine the potential application of recent experimentally observed B40 fullerene for the anode electrode for Ca-ion batteries (CIBs) in silico. The interactions of both Ca and Ca2+ with the B40 fullerene were investigated for the purpose. Based on the calculated results, the bare B40 fullerene have been seen as a promising anode material with remarkable average open-circuit voltage of 4.52 V and storage capacity of 744 mAhg–1. The obtained results of this study might open new windows for designing such promising boron-based anode materials for CIBs, which is an advantage of computer-based works for novel technologies. Such novel types of batteries are very much important to be developed for applications in high level technologies and industries.


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How to Cite

Tahmasebi, E., & Shakerzadeh, E. (2020). Potential Application of B40 Fullerene as an Innovative Anode Material for Ca-ion Batteries: In Silico Investigation. Lab-in-Silico, 1(1), 16-20. https://doi.org/10.22034/lins2011016



Original Research Article