A first principles investigation of lithium intercalation in TiO2-B
MetadataShow full item record
The intercalation of lithium into the polymorph of titania, TiO2-B, has been examined using firstprinciples methods, based on the Generalized Gradient Approximation within density functionaltheory. Three symmetry unique sites have been identified for the preferential location of lithium withinthe structure at low concentration, as well as the diffusion pathways between these sites. Lithium isfound to bind most favourably at a site close to the titania octahedral layer, while the lowest activationenergy for diffusion of 27 kJ mol-1 is found for diffusion along the open channel parallel to the b axis ofthe material. The need to activate lithium towards diffusion through the population of higher energybinding sites within the channel, along with the larger barrier for lithium to migrate through thesidewalls of nanotubular TiO2-B, provides an explanation for many of the observed experimentalelectrochemical properties of this potential battery material.
This journal is © Royal Society of Chemistry 2009
Showing items related by title, author, creator and subject.
Cai, R.; Yuan, T.; Ran, R.; Liu, X.; Shao, Zongping (2011)Spinel-type Al3+-doped Li4Ti5O12 oxide with the nominal composition of Li4Ti4.85Al0.15O12 was synthesized by a cellulose-assisted glycine–nitrate combustion process at reduced temperatures. X-ray diffraction characterization ...
Zhang, Feiwu; Wright, Kathleen (2012)Lithium is an important geochemical tracer used to infer the thermal and chemical evolution of minerals in the Earth’s upper mantle. Knowledge of point defect chemistry and diffusion is critical for the interpretation of ...
Failure modes of hollow core–shell structural active materials during the lithiation–delithiation processMa, Z.; Xie, Z.; Wang, Y.; Zhang, P.; Pan, Y.; Zhou, Y.; Lu, Chunsheng (2015)Although they may improve the electrochemical performance of lithium-ion batteries, core–shell structural anode materials with high-capacity suffer from large volume expansion and dissolution during lithium-ion ...