Enhancing the stability and performance of Ni-rich cathode materials through Ta doping: a combined theoretical and experimental study.

As the demand for high-energy batteries to power electric vehicles continues to grow, Ni-rich cathode materials have emerged as promising candidates due to their high capacity. However, these materials are prone to rapid degradation under increased voltages, posing significant challenges for their long-term stability and safety. In this study, we investigate the effects of tantalum (Ta) doping on the performance and stability of LiNiMnCoO (NMC811) cathode materials.

Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems.

This research elucidates the intricate nature of electronic coupling in the redox-active (2,2,6,6-tetramethylpiperidin-1-yl)oxyl (TEMPO), commonly utilized in organic radical batteries. This study employs a combination of classical molecular dynamics and various electronic coupling calculation schemes. Within the context of the generalized Mulliken-Hush method, the electronic couplings are investigated via the complete active space self-consistent field approach, in combination with n-electron valence state perturbation theory, to provide an accurate description of both static and dynamic electron correlation as well as using (time-dependent) density functional theory simulations.

Insights into polymer electrolyte stability and reaction pathways: A first-principle calculations study.

To identify suitable polymer candidates for electrolytes in solid-state batteries, this study investigates the electrochemical behavior and decomposition pathways of four monomers involving esters, ethers, and carbonates via first-principles calculations. In particular, we determine the oxidation and reduction potentials of these monomers near different ions (Li+, TFSI-, and [Li]+[TFSI]-) and the corresponding reorganization energies. The latter quantity is central to Marcus theory of electron transfer and, therefore, provides additional kinetic information.

Synergistic Enhancement of Mechanical and Electrochemical Properties in Grafted Polymer/Oxide Hybrid Electrolytes.

Lithium metal batteries operated with high voltage cathodes are predestined for the realization of high energy storage systems, where solid polymer electrolytes offer a possibility to improve battery safety. AlO_PCL is introduced as promising hybrid electrolyte made from polycaprolactone (PCL) and AlO nanoparticles that can be prepared in a one-pot synthesis as a random mixture of linear PCL and PCL-grafted AlO. Upon grafting, synergistic effects of mechanical stability and ionic conductivity are achieved.

Heterogeneous Li coordination in solvent-in-salt electrolytes enables high Li transference numbers.

The transport properties and the underlying coordination structure of a ternary electrolyte consisting of lithium bis(trifluoromethanesulfonyl)imide (LiTFSI), 1,2-dimethoxyethane (DME), and 1,3-dioxolane (DOL) is studied over a wide concentration range, up to that of a Solvent-in-Salt (SiS) electrolyte. Among other advantages for next-generation battery applications, SiS electrolytes offer a high lithium transference number () of 0.73.