Simulated synthesis and structure of LixTiO2 nanosheets as anode material for lithium ion batteries

Abstract Nano-architectured LixTiO2 are promising as anode electrode materials for lithium rechargeable batteries due to their ability to accommodate and transport lithium atoms at low and elevated temperatures. In the current study, lithiated nanosheets with concentrations, Li0.03TiO2 and Li0.07TiO2, were crystallised from amorphous precursors at 2000K, using large scale molecular dynamics (MD) simulation method, which was followed by a cooling process towards 0 K. The cooled nanosheets, Li0.03TiO2 and Li0.07TiO2, were subsequently heated at temperature intervals of 100 K from 100 K to 500 K with a Nose-Hoover thermostat. The calculated Ti-O radial distribution functions (RDFs), were used to confirm the extent of crystallisation after cooling. The simulated X-ray diffraction (XRD) spectra, at low (0 K) and high (500 K) temperatures, exhibit peaks associated with both rutile and brookite polymorphs. Microstructural features also depicted diffusion pathways with rutile and brookite character, consistent with XRD results. These results confirm that the Li0.03TiO2 and Li0.07TiO2 nanosheets are good candidates for anode materials in lithium ion batteries (LIB), since they can contain and transport lithium ions well, even under higher temperature conditions.