Related Experiment Video
Updated: May 15, 2026
Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
Published on: November 11, 2013
Theoretical understanding and prediction of lithiated sodium hexatitanates
Yun Wang1, Haimin Zhang, Xiangdong Yao
1Centre for Clean Environment and Energy, and Griffith School of Environment, Griffith University, Gold Coast, QLD 4222, Australia.
Abstract:
Sodium hexatitanates (Na(2)Ti(6)O(13)) with tunnelled structures have been experimentally proposed to be good candidates for anode materials of lithium ion batteries because of their low potential, small shape transformation, and good reversibility. The understanding of the properties of this lithiated titanate is significant for their development. To this end, the first-principle calculations were performed to investigate the interaction between Li ions and Na(2)Ti(6)O(13) at the atomic level. After structural optimization with various Li:Ti ratios, the Li ions are found to energetically prefer to stay at the small rhombic tunnels of Na(2)Ti(6)O(13), where the diffusion energy barrier of Li ions is also lower. Such preference is determined by the chemical environment around Li ions. Our theoretical intercalation potential and volume change on the basis of the optimized atomic structures agree with the experimental observations. The analysis of the electronic properties reveals the Burstein-Moss effect in lithiated Na(2)Ti(6)O(13) due to the heavy n-type doping. Such materials possess high conductivity, which can benefit their applications in photoelectrochemical or electrochemical areas.
Related Concept Videos
02:48Ionic Bonding and Electron Transfer
02:42Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
02:54Trends in Lattice Energy: Ion Size and Charge
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:44The Born-Haber Cycle