Amorphous alumina oxide coating to improve dimensional stability and efficiency of silicon energy storage anodes: Molecular dynamics simulation

M Barzegar and M Aghaie-Khafri, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 60, 103427 (2023).

DOI: 10.1016/j.seta.2023.103427

This research aims to investigate the potential of coated nanowires to improve the design of nanowire anodes for the future energy storage applications. To achieve this objective, molecular dynamics simulations based on a ReaxFF forcefield were performed on amorphous silicon nanowires coated with amorphous aluminum oxide. The results show that an 8 angstrom thick amorphous aluminum oxide coating improves dimensional stability by reducing volume change to about 50%. Coatings with a thickness less than 8 angstrom have no effect on dimensional stability and are likely to crack. However, an 8 angstrom thick coating decreases capacity to 1000 mAh/g. Modifying the nanowire and creating a void space in its center, while maintaining its constant volume, resulted in increasing the capacity of closed (CH-NW) and open-hole (OH-NW) samples to 1219.65 and 1573.29 mAh/g, respectively, and a reduction in volume changes to 19.09%.

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