Possibility of Silicon Nanocages as Anode Electrodes in Metal-Ion Batteries: Computational Examination

Potential of silicon nanocages (Si-n, n = 20, 24, 28, 32, 36, 40, 44, 48, 60, 70, 80 and 90) as anodes in batteries are examined. The thermal stability, ionization potentials, electron affinities, bond gap energies of Si-n structures are investigated. Results shown when the numbers of Si atoms of nanocages are increased the IP, E-Gap and EA of Si-n are decreased. The cell voltage and capacities of 12 silicon structures are investigated. The V-cell and C-Theory of Si-n in batteries in four sides of nanocage positions are higher than inner and outer positions. The V-cell of Si-n structures in Li-ion batteries are 1.82-2.20 V and the C-Theory of Si-n structures in Li-IBs are 653.0-799.2 mAh/g. The V-cell and C-Theory of Si-n structures in this study are higher than V-cell and C-Theory of graphite compounds, carbon nano structures and boron nitride nanotubes.