Related papers: Computational Studies on O2-P2 Phase-Transition Dy…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…
In search of the potential cathode materials for sodium-ion batteries and to understand the diffusion kinetics, we report the detailed analysis of electrochemical investigation of honeycomb structured Na$_{2}$Ni$_{2}$TeO$_{6}$ material…
We discuss electronic and magnetic properties of Na$_x$Fe$_{1/2}$Mn$_{1/2}$O$_2$, a promising Na-ion battery cathode material. Using x-ray Compton scattering, SQUID magnetometry, and density-functional-theory based modeling, we probe how…
Natural abundance of sodium and its similar behavior to lithium triggered recent extensive studies of cost-effective sodium-ion batteries (SIBs) for large-scale energy storage systems. A challenge is to develop electrode materials with a…
Using first principles structure searching with density-functional theory (DFT) we identify a novel $Fm\bar{3}m$ phase of Cu$_2$P and two low-lying metastable structures, an $I\bar{4}3d$--Cu$_3$P phase, and a $Cm$--Cu$_3$P$_{11}$ phase. The…
Layered transition metal oxides typified by the Ruddlesden-Popper phase have been extensively studied for its applications in high-temperature superconductivity, catalysis, and battery technologies. Despite the remarkable structural…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
The polyanionic compound Na2MnSiO4 is regarded as one of the promising cathode materials for Na-ion batteries due to good specific capacity with its attractive prospect of utilization of two electrons in the redox processes. So, in this…
We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to sodium manganese hexacyanoferrate, a promising cathode…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
Nickel-rich layered oxides have been widely used as positive electrode materials for high-energy-density lithium-ion batteries, but their degradation has severely affected cell performance, in particular at a high voltage and temperature.…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
Natural abundance, impressive chemical characteristics and economic feasibility have rekindled the appeal for rechargeable sodium (Na) batteries as a practical solution for the growing energy demand, environmental sustainability and energy…
Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases is crucial for understanding functional…
Discovering new electrodes for sodium-ion battery requires clear understanding of the material process during battery operation. Using first-principles calculations, we identify mechanisms of ionic diffusion and electronic transfer in newly…
This work explores the unique character of strongly correlated systems, specifically Mott-insulators, in the context of battery electrode materials. The study investigates the correlation between the proposed chemical potential evolution…
Understanding the evolution of the physicochemical bulk properties during the Li deintercalation (charging) process is critical for optimizing battery cathode materials. In this study, we combine X-ray photoelectron spectroscopy (XPS),…
Solid-state lithium batteries possess numerous advantages, such as high energy density, excellent cycle stability, superior mechanical strength, non-flammability, enhanced safety, and extended service life. These characteristics make them…
Lithium-ion batteries (LIBs) have become essential in modern energy storage; however, their performance is often limited by the stability and efficiency of their components, particularly the cathode and electrolyte. Transition metal layered…