相关论文: First-Principles Study of Structural Transition in…
Despite significant potential as energy storage materials for electric vehicles due to their combination of high energy density per unit cost and reduced environmental and ethical concerns, Co-free lithium ion batteries based off layered Mn…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
The performances of lithium-ion batteries are set by the electrodes materials capacity to exchange lithium ions and electrons faster and reversibly. To this goal Ni-rich layered metal oxides, especially LiNiO2, are attractive electrode…
Layered lithium intercalating transition metal (TM) oxides are promising cathode materials for Li-ion batteries. Here we scrutinize the recently developed strongly constrained and appropriately normed (SCAN) density functional method to…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of LiNiO2 and the influence of the structural change on the…
Wadsley-Roth crystal structures are an attractive class of materials for batteries because lithium diffusion is facilitated by the ReO3-like block structure with electron transport enabled by edge-sharing along shear planes. However, clear…
The electronic structure of LiNiO$_2$, a promising Li-ion battery cathode material, has remained a challenge to understand due to its highly covalent yet correlated nature. Here we elucidate the electronic structure in LiNiO$_2$ and the…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
Many key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can vary significantly with subtle changes in substrate…
Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
Li$_x$CoO$_2$ based batteries have serious capacity degradation and safety issues when cycling at high-delithiation states but full and consistent mechanisms are still poorly understood. Herein, a global neural network potential (GNNP) is…
LiBO$_{2}$ is an electronic insulator and a promising surface coating for stabilizing high-voltage cathodes in lithium-ion batteries. Despite its potential, the functional mechanisms of this coating remain unclear, particularly the…
The insulator to metal phase transition in NiO is studied within the framework of reduced density matrix functional theory and density functional theory. We find that the spectral density obtained using reduced density matrix functional…
First principles calculations through density functional theory (DFT)+$U$ method were performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO and of cubic, hexagonal, and monoclinic WO$_3$. The…
We demonstrate that for polycrystalline LiNi0.33Mn0.33Co0.33O2 c-axis textured thin film cathodes of rechargeable lithium-ion batteries, the kinetics of Li storage and release including maximum specific capacity is determined by Li…
This study presents a comprehensive Multiphysics model for zinc-ion batteries (ZIBs), incorporating electrochemical aspects. The model integrates the mass transport of Zn2+ ions, charge transfer, and solid diffusion to predict performance…
Key to advancing lithium-ion battery technology, and in particular fast charging capabilities, is our ability to follow and understand the dynamic processes occurring in operating materials under realistic conditions, in real time, and on…