Alloy negative electrodes for Li-ion batteries.

TL;DR: In this paper, a prelithiation reagent, Li5FeO4, is added to the LiNi0.5Co0.2Mn0.3O2 (NCM523) cathode, which is then paired with a SiO anode for electrochemical evaluation.

TL;DR: This work proposes and demonstrates a versatile strategy making use of the electrodic reaction confinement via the synthesis of ultra-small Ge nanoparticles uniformly confined in a matrix of larger spherical carbon particles (Ge⊂C spheres) that provides free pathways for electron transport and Li+ diffusion, allowing for the alloying reaction of the Ge nanoparticle.

Abstract: Although nanostructured/nanoporous carbon and silicon‐based materials are a potential replacement for graphite as cost‐effective anodes for lithium ion batteries (LIBs), their extremely low packing density leads to considerably reduced volumetric capacities. Herein, a highly compact carbon anode material constructed from sub‐2 nm nanosized graphitic domains is reported that exhibits excellent capacity density. By introducing a coordination agent in the synthesis precursors, an unusually high concentration of N‐doping (≈26.56 wt%) is achieved, which is mainly confined at the graphitic edges with the pyrrolic‐N and pyridinic‐N configurations. As further supported experimentally and theoretically, the edge‐N dopants, particularly the pyrrolic‐N, favor both ion diffusion kinetics and lithium storage via adsorption. Based on the lithiation‐state electrode volume, the compact anode shows a capacity density of 951 mAh cmtotal−3 that is comparable with Si anodes and surpasses all reported carbon‐based anodes, revealing its potential in promoting the performance of future LIBs.

TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.

TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.

TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.

TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).