Investigation on lithium storage mechanism in mixed-bond tetrahedrons of SiCO Online publication date: Mon, 05-Feb-2018
by Liqu Lin; Ningbo Liao; Miao Zhang
International Journal of Materials and Structural Integrity (IJMSI), Vol. 11, No. 4, 2017
Abstract: Silicon oxycarbide (SiCO) has a capacity of ~800 mA h g−1 and is considered as a promising anode material for Li-ion battery. In this work, first principle calculations were performed to study the mechanism of lithium storage for SiCO structures with different types of mixed bond tetrahedrons. The lithiated configurations show that the inserted lithium atoms are primarily bonded to oxygen and carbon atoms, and C-C bonds are present in Si-C3O rich SiCO structures, which lead to the formation of small voids. Both formation energies and voltage curves indicate that lithium is preferable in incorporation with SiC3/4O5/4 than SiC1/4O7/4 and SiC1/2O3/2, which is attributed to the small voids in Si-C3O rich structure. The results suggest that Si-centered tetrahedron provides a unique environment for lithium accommodation, and improved performance of SiCO based anodes could be achieved by optimising the type and concentration of the mixed bonds units.
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