We present combined modeling and simulation studies of Li insertion in amorphous and hypothetical crystalline SiCO ceramics to understand the high capacity of these novel anode materials and to reveal new avenues for better materials synthesis.Our studies of amorphous SiCO models reveal that Li prefers bonding to O as cationic Li+, while the surplus electron is promoted to unoccupied states. The enthalpy of insertion depends strongly on the energy of such unfilled electronic states available in the SiCO host matrix. We show that this, in turn, can be tailored by amount and structure of embedded graphite or nano-clustered Si.We, then, propose hypothetical crystalline models of SiCO comprising strips of graphene separated by silica walls. These models are bare of topological defects that provide low-lying defect states for electron capture � thus irreversible binding of Li � but instead exhibit a fortuitous energy balance between Li-O bonding and electron promotion.

Li insertion in SiCO ceramics

247th National Meeting (2014)

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