相关论文: Comment on LiH as a Li+ and H- ion provider

We present a first-principles study of the formation and migration of native defects in lithium hydride (LiH), a material of interest in hydrogen storage and lithium-ion batteries. We find that the negatively charged lithium vacancy and…

We report first-principles density functional theory studies of native defects in lithium borohydride (LiBH$_{4}$), a potential material for hydrogen storage. Based on our detailed analysis of the structure, energetics, and migration of…

Li$_{4}$BN$_{3}$H$_{10}$ is of great interest for hydrogen storage and for lithium-ion battery solid electrolytes because of its high hydrogen content and high lithium-ion conductivity, respectively. The practical hydrogen storage…

Recently, considerable efforts have been made on research and improvement for Ni-rich lithium-ion batteries to meet the demand from vehicles and grid-level large-scale energy storage. Development of next-generation high-performance…

We report first-principles density-functional theory studies of native point defects and defect complexes in olivine-type LiFePO4, a promising candidate for rechargeable Li-ion battery electrodes. The defects are characterized by their…

Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…

Nitride hydrides are a largely unexplored class of materials with promising applications in solid-state hydrogen fuel cells. Here, we use first-principles calculations to characterize defects and ionic mobility in Sr$_2$LiH$_2$N (SLHN), a…

Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batteries is a liquid crystal, which possesses properties…

Reversible reaction involving Li amide (LiNH$_{2}$) and Li imide (Li$_{2}$NH) is a potential mechanism for hydrogen storage. Recent synchrotron x-ray diffraction experiments [W. I. David et al., J. Am. Chem. Soc. 129, 1594 (2007)] suggest…

The battery market is undergoing quick expansion owing to the urgent demand for mobile devices, electric vehicles and energy storage systems, convoying the current energy transition. Beyond Li-ion batteries are of high importance to follow…

Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solvation properties of the ion in the electrolyte is crucial. A…

It is widely believed that the origin of a significant cause for the voltage and capacity fading observed in lithium (Li)-ion batteries is related to structural modifications occurring in the cathode material during the Li-ion…

First-principles density functional theory studies have been carried out for native defects and transition-metal (Ti and Ni) impurities in lithium alanate (LiAlH$_{4}$), a potential material for hydrogen storage. On the basis of our…

This paper presents the current state of mathematical modelling of the electrochemical behaviour of lithium-ion batteries as they are charged and discharged. It reviews the models developed by Newman and co-workers, both in the cases of…

Understanding the moisture stability of oxide Li-ion conductors is important for their practical applications in solid-state batteries. Unlike sulfide or halide conductors, oxide conductors generally better resist degradation when in…

Externally applied pressure impacts the performance of batteries particularly in those undergoing large volume changes, such as lithium metal batteries. In particular, the Li$^+$ electroplating process in large format pouch cells occurs at…

We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…

The design and performance of liquid metal batteries, a new technology for grid-scale energy storage, depend on fluid mechanics because the battery electrodes and electrolytes are entirely liquid. Here we review prior and current research…

Lithium-ion batteries (LiBs) have transformed electrochemical energy storage technologies and made a substantial contribution to grid-scale energy storage and the e-mobility revolution. Notwithstanding their many benefits, safety issues…

Lithium metal batteries suffer from low cycle life. During discharge, parts of the lithium are not stripped reversibly and remain isolated from the current collector. This isolated lithium is trapped in the insulating remaining…