The Vienna Ab-Initio Simulation Package (VASP)[57, 58] was used for all first-principles calculations presented.We use the projector augmented-wave (PAW) potentials[59] along with the Perdew-Burke-Ernzerhof (PBE) generalized-gradient functional (GGA) [60] structure optimization calculations, all lattice parameters and atomic positions were fully …
The insufficient understanding of the physical and chemical phenomena taking place at the electrode–electrolyte interface is the main roadblock for improvement of current battery technologies and development of new ones. Of particular interest is the solid–electrolyte interphase (SEI) layer because many aspects of the battery performance depend on its quality. …
Geometric information on lithium diffusion is crucial to understanding electrode reactions for lithium ion battery applications. Combining high-temperature powder neutron …
All-solid-state lithium metal batteries have the potential to achieve high energy density and high safety. However, the growth of lithium voids at the lithium metal anode/solid-state electrolyte interface significantly reduces the lifespan of the battery. This work proposes a ternary composite anode that effectively alleviates this issue by regulating lithium diffusion in the anode …
Lithium-ion batteries power modern devices with high energy density and long life. Key components include the anode, cathode, electrolyte, and separator. ... (SEI) layer and has a higher lithium diffusion rate. In contrast …
Lithium-ion batteries are the dominant electrochemical grid energy storage technology because of ... This chapter is intended to provide an overview of the design and operating principles of Li-ion batteries. A more detailed evaluation of their performance in specific applications and in relation ... adequate diffusion of Li-ions at operating ...
In this mini-review discussing the limiting factors in the Li-ion diffusion process, we propose three basic requirements when formulating electrolytes for low-temperature Li-ion …
Study of single Li adsorption and diffusion barriers. Figure 1a and b illustrate the top and side view of a fully relaxed 2×2 unit cell of ReS 2 with lattice parameters a = 6.42 Å, b = 6.52 Å ...
Identifying Hidden Li–Si–O Phases for Lithium-Ion Batteries via First-Principle Thermodynamic Calculations Jiale Qu, Chao Ning, Xiang Feng, Bonan Yao, Bo Liu, Ziheng Lu, Tianshuai Wang, ... hopping serves as the dominating diffusion mechanism in the Li–Si–O ternary systems compared with vacancy diffusion. These findings provide a
By using silicon (Si) as an anode of lithium-ion batteries, the capacity can be significantly increased, but relatively large volume expansion limits the application as an efficient anode material. Huge volume expansion of the silicon anode during lithiation, however, leads to cracking and losing its connection with the current collector. This shortcoming can be improved …
Identifying Hidden Li–Si–O Phases for Lithium-Ion Batteries via First-Principle Thermodynamic Calculations. Jiale Qu, Jiale Qu. ... Moduli calculations demonstrate that the mechanical strength of Li–Si–O phases is much higher than that of lithium metal. The diffusion barriers of interstitial Li range from 0.1 to 0.6 eV and the ...
Typically, the Li ions within batteries undergo several continuous processes, including transport in the bulk electrolyte, desolvation, diffusion in the solid–electrolyte interphase (SEI) film, charge transfer, and final diffusion in the bulk electrode (Fig. 2) [23].The poor electrochemical performance under low temperatures (including low capacity, low power, and …
In addition to the alteration of Si in three-dimensional structures, researchers have gradually shifted their perspective to two-dimensional (2D) structures of silicon, which typically have higher surface area and lower Li diffusion barriers, making them a high-quality choice of anode materials for lithium-ion batteries [11].Since 1994, when Takeda and Shiraish …
The critical challenge for the user acceptance of electric vehicles is the simultaneous improvement of the driving range and fast charging capabilities, which are related to the energy and power density of the storage device. Lithium-ion batteries (LIBs) are currently the most promising candidate to push electric vehicles toward the mass market.
Widespread commercialization of high-energy-density lithium–sulfur (Li–S) batteries is difficult due to the lithium polysulfide, Li 2 S n (n = 4, 6, 8), shuttle effect. Efficient adsorption/conversion of Li 2 S n species on an electrocatalytic surface can suppress the shuttle effect. Modeling of the adsorption of Li 2 S n species using density functional theory (DFT) calculations has ...
The advent of solid lithium superionic conductors, exhibiting conductivity superior to that of liquid electrolytes, has ignited vigorous research and development efforts in solid-state batteries ...
Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact both the solvation and diffusivity of Li ions. In this work, we used first-principles molecular dynamics to examine the solvation …
The lithium-ion battery is currently the best comprehensive battery system performance because of its low cost, small size, high specific energy, and other characteristics widely used in large batteries, information technology, aerospace, and energy storage technology [1–3].Lithium-ion cathode materials are an important part of lithium-ion batteries, and the …
Titanium dioxide has attracted considerable attention as a potential alternative anode material in lithium-ion rechargeable batteries. In recent years, the incorporation of oxygen vacancy into such anode materials has been demonstrated to improve electrical conductivity, cycling stability, and rate performance through experimental studies. In this work, lithium …
In this review, we first provide a brief introduction to the fundamental principles of MRI technique and offer a concise overview of research efforts over the past decade in utilizing MRI technique for characterizing LIBs, encompassing their solid/liquid electrolytes, electrode materials, and applications in commercial batteries (Fig. 1).Then, in-depth analysis is …
The olivine phosphate LiCoPO 4 is a prospective cathode material in high-voltage lithium-ion batteries. During lithium diffusion, the ions must overcome the diffusion energy barrier near the surface and in the bulk. Experimental studies have shown that Fe doping can enhance the electrochemical performance of LiCoPO 4 with a doping concentration of x = 0.2 …
Understanding the charge–discharge mechanism at the atomic-scale and the evolution of electrochemical properties for lithiated/de-lithiated compounds is a key challenge in lithium ion batteries (LIBs). Here, an innovative and viable protocol was addressed for the evolution of Li-ion intercalation and de-inte
A battery is made up of an anode, cathode, separator, electrolyte, and two current collectors (positive and negative). The anode and cathode store the lithium. The electrolyte carries positively charged lithium ions from the anode to the cathode and vice versa through the separator.
Widespread commercialization of high-energy-density lithium–sulfur (Li–S) batteries is difficult due to the lithium polysulfide, Li 2 S n (n = 4, 6, 8), shuttle effect. Efficient adsorption/conversion of Li 2 S n species on an electrocatalytic …
Since diffusion-controlled Li-trapping should be seen for alloy-forming materials as well as for intercalation-based materials it is reasonable to assume that an improved understanding of this effect can pave the way for lithium-based batteries with significantly improved long-term cycling performances, or even approaches enabling the ...
a The lowest-energy configurations of (Li 2 S n, 2 ≤ n ≤ 8) with bond lengths labeled beside corresponding bonds []. b Snapshots taken of Li 2 S 6 /Li 2 S 8 with DME/DOL systems after at least 15 ps of AIMD simulation []. c Distribution of the terminal S–S intramolecular distance for each S 6 2− anion present in the simulation box (black curves), and the …
Geometric information on lithium diffusion is crucial to understanding electrode reactions for lithium ion battery applications. Combining high-temperature powder neutron diffraction and the ...
In this Account, we review the key factors that govern Li diffusion in intercalation compounds and illustrate how the complexity of Li diffusion mechanisms correlates with the crystal structure of the compound.
In the following sections, we will review computational approaches to key properties of lithium-ion batteries, namely the calculation of equilibrium voltages and voltage …
For the proper design and evaluation of next-generation lithium-ion batteries, different physical-chemical scales have to be considered. Taking into account the electrochemical principles and methods that govern the different processes occurring in the battery, the present review describes the main theoretical electrochemical and thermal models that allow simulation …
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