Evidence for interfacial-storage anomaly in nanocomposites for lithium batteries from first-principles simulations.

摘要: We present theoretical support for a mass storage anomaly proposed nanocomposites in the context of lithium batteries which forms transition between an electrostatic capacitive mechanism and electrode mechanism. Ab initio atomic electronic structure calculations, performed on $\mathrm{Ti}(0001)/{\mathrm{Li}}_{2}\mathrm{O}(111)$ model interface, indicate validity phenomenological interfacial Li provide deeper insight into local situation. Beyond specific applicability to devices, possibility two-phase effect generally highlights availability novel degrees freedom materials research when dealing with nanocomposites.