Featured properties of Li<sup>+</sup>-based battery anode: Li<sub>4</sub>Ti<sub>5</sub>O<sub>12</sub>
Thi Dieu Hien Nguyen, Hai Duong Pham, Shih‐Yang Lin, Ming-Fa Lin
Abstract
∼ 2.98 eV. The atom-dominated valence and conduction bands, the spatial charge distribution and the atom- and orbital-decomposed van Hove singularities are available for delicate identifications of multi-orbital hybridizations in Li-O and Ti-O bonds. The extremely non-uniform chemical environment, which induces very complicated hopping integrals, directly arises from the large bonding fluctuations and the highly anisotropic configurations. Also, the developed theoretical framework is very useful for fully understanding cathodes and electrolytes of oxide compounds.
Topics & Concepts
AnodeBattery (electricity)Materials scienceAnalytical Chemistry (journal)RadiochemistryChemistryPhysicsPhysical chemistryElectrodeThermodynamicsEnvironmental chemistryPower (physics)Advancements in Battery MaterialsExtraction and Separation ProcessesAdvanced Battery Materials and Technologies