High temperature investigation of electrochemical lithium insertion into LiTiO.

LiTiO was synthesized via a solid state reaction and lithiated at 400 °C in a custom built galvanostatic cell consisting of a molten LiCl-KCl electrolyte and Li-Al alloy wires as counter and reference electrodes. The material exhibits decreased rate capability at 400 °C compared to the room temperature behavior. Electrochemical lithiation at C/20 exhibits a discharge profile with both a sloping curve and flat plateau, which is indicative of a solid solution behavior before reaching a two phase region.

Computational and Experimental Investigation of Ti Substitution in Li1(NixMnxCo1-2x-yTiy)O2 for Lithium Ion Batteries.

Aliovalent substitutions in layered transition-metal cathode materials has been demonstrated to improve the energy densities of lithium ion batteries, with the mechanisms underlying such effects incompletely understood. Performance enhancement associated with Ti substitution of Co in the cathode material Li1(NixMnxCo1-2x)O2 were investigated using density functional theory calculations, including Hubbard-U corrections. An examination of the structural and electronic modifications revealed that Ti substitution reduces the structural distortions occurring during delithiation due to the larger cation radius of Ti(4+) relative to Co(3+) and the presence of an electron polaron on Mn cations induced by aliovalent Ti substitution.

Tailoring the surface properties of LiNi(0.4)Mn(0.4)Co(0.2)O2 by titanium substitution for improved high voltage cycling performance.

The present study aims to provide insights into the behavior of LiNi0.4Mn0.4Co0.

Chemical and structural stability of lithium-ion battery electrode materials under electron beam.

The investigation of chemical and structural dynamics in battery materials is essential to elucidation of structure-property relationships for rational design of advanced battery materials. Spatially resolved techniques, such as scanning/transmission electron microscopy (S/TEM), are widely applied to address this challenge. However, battery materials are susceptible to electron beam damage, complicating the data interpretation.

Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries.

The present study sheds light on the long-standing challenges associated with high-voltage operation of LiNi(x)Mn(x)Co(1-2x)O2 cathode materials for lithium-ion batteries. Using correlated ensemble-averaged high-throughput X-ray absorption spectroscopy and spatially resolved electron microscopy and spectroscopy, here we report structural reconstruction (formation of a surface reduced layer, to transition) and chemical evolution (formation of a surface reaction layer) at the surface of LiNi(x)Mn(x)Co(1-2x)O2 particles. These are primarily responsible for the prevailing capacity fading and impedance buildup under high-voltage cycling conditions, as well as the first-cycle coulombic inefficiency.

Simulated annealing and density functional theory calculations of structural and energetic properties of the ammonium chloride clusters (NH4Cl)n, (NH4+)(NH4Cl)n, and (Cl-)(NH4Cl)n, n = 1-13.

Simulated annealing Monte Carlo conformer searches using the "mag-walking" algorithm are employed to locate the global minima of molecular clusters of ammonium chloride of the types (NH(4)Cl)(n), (NH(4)(+))(NH(4)Cl)(n), and (Cl(-))(NH(4)Cl)(n) with n = 1-13. The M06-2X density functional theory method is used to refine and predict the structures, energies, and thermodynamic properties of the neutral, cation, and anion clusters. For selected small clusters, the resulting structures are compared to those obtained from a variety of models and basis sets, including RI-MP2 and B3LYP calculations.