First-Principles Calculations of TiB4 and TiB5 as Anodes with High Capacity for Na-Ion Batteries
Jingdong Yang,
Rong Li,
Jinxing Wang
et al.
Abstract:The electrochemical properties of TiB 4 and TiB 5 monolayers in Na-ion batteries (NIBs) were studied by using the first-principles calculation method based on density functional theory. The TiB 4 /TiB 5 monolayer showed excellent Na storage capacity, capable of adsorbing two layers of Na with theoretical capacities of 1176.77 and 1052.05 mA g −1 , respectively. The average operating voltages of the TiB 4 and TiB 5 monolayers are 0.073 and 0.042 eV, respectively, indicating that they can be used as anode materi… Show more
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