相关论文: First-principles study of structural stability, dy…

Fast-ion conductors such as BaSnF4 are of significant interest for next-generation solid-state battery technologies due to their high ionic conductivity and chemical stability. However, the behaviour of these materials under extreme…

Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, there are still significant challenges to overcome in these…

Motivated by the need to understand the role of internal interfaces in Li migration occurring in Li-ion batteries, a first principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated…

LiFePO4-based cathodes suffer from various degradation mechanisms which influences the battery performance. In this paper morphological and structural degradation phenomena in laboratory cathodes made of LiFePO4 (LFP) mixed with carbon…

Using a new class of (BH4)- substituted argyrodite Li6PS5Z0.83(BH4)0.17, (Z = Cl, I) solid electrolyte, Li-metal solid-state batteries operating at room temperature have been developed. The cells were made by combining the modified…

Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural…

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 lithium manganese oxide spinel Li$_x$Mn$_2$O$_4$, with $0\leq x\leq 2$, is an important example for cathode materials in lithium ion batteries. However, an accurate description of Li$_x$Mn$_2$O$_4$ by first-principles methods like…

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…

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 prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…

We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…

Use of electrode materials that show phase change behavior and hence drastic changes in electrochemical activity during operation, have not been explored for Li-ion batteries. Here we demonstrate the vanadium oxide (VO2) cathode that…

The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode materials are still based on those identified in the 1990s.…

In the present work, we report a detailed density functional theory calculation on polymorphic InVO$_4$ phases by means of projector augmented wave method. The computed first-order structural phase transformation from orthorhombic…

Nickel-based layered oxides offer an attractive platform for the development of energy-dense cobalt-free cathodes for lithium-ion batteries but suffer from degradation via oxygen gas release during electrochemical cycling. While such…

The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…

First principles density functional theory calculations within the GGA+U approximation were performed for LiMn$_{1-x}$M$_x$O$_{2}$, a candidate cathode material for lithium-ion batteries, with ($x=0.25$, M=Ni, Fe, Co, Mg), to investigate…

Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…

Given increasing energy storage demands and limited natural resources of Li, K-ion batteries (KIBs) could be promising next-generation systems having natural abundance, similar chemistry and energy density. Here, we have investigated the…