Related papers: A Semi-Empirical Descriptor for Open Circuit Volta…
Designing high potential cathodes for Na-ion batteries, which are comparable in performance to Li-ion cathodes, remains a challenging task. Through comprehensive density functional calculations, we disentangle the relationship between the…
When two electrode open-circuit potentials form a full-cell OCV (open-circuit voltage) model, cell-level SOH (state of health) parameters related to LLI (loss of lithium inventory) and LAM (loss of active materials) naturally appear. Such…
The open circuit voltage to the state of charge (OCVSOC) characteristic is crucial for battery management systems. Using the OCV-SOC curve, the SOC and the battery capacity can be estimated in real-time. Accurate SOC and capacity…
This paper is the second part of a series of papers about empirical approaches to open circuit voltage (OCV) modeling and its performance comparison in lithium-ion batteries. The first part of the series introduced various sources of…
Lithium-ion (Li-ion) batteries are ubiquitous in electric vehicles (EVs) as efficient energy storage devices. The reliable operation of Li-ion batteries depends critically on the accurate estimation of battery capacity. However,…
Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…
With the rapid development of economy, the consumption of fossil fuels, and the increasing environment pollution, there is in urgent need of seeking clean and renewable energy sources, as well as highly efficient and low-cost energy storage…
This paper is the third part of a series of papers about empirical approaches to open circuit voltage (OCV) modeling of lithium-ion batteries. The first part of the series proposed models to quantify various sources of uncertainties in the…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Developing high-energy-density batteries is essential for advancing sustainable energy technologies. However, leading cathode materials such as Li-rich oxides, including Li$_2$MnO$_3$, suffer from capacity loss due to irreversible oxygen…
We report the electrochemical performance of nanostructures of Na$_{0.66}$V$_4$O$_{10}$ as cathode material for rechargeable batteries. The Rietveld refinement of room temperature x-ray diffraction pattern shows the monoclinic phase with…
Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale. Here,…
A model is presented for predicting the open-circuit voltage (OCV) and lithium distribution within lithium-ion anodes containing multiple materials, coupling linear elasticity with a stress-dependent chemical potential. The model is applied…
A battery's open circuit voltage (OCV) curve can be seen as its electrochemical signature. Its shape and age-related shift provide information on aging processes and material composition on both electrodes. However, most OCV analyses have…
We present a physics-based model that accurately predicts the performance of Medtronic's implantable medical device battery lithium/carbon monofluoride (CF$_x$) - silver vanadium oxide (SVO) under both low-rate background monitoring and…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
The cathode properties of Na2MTiO4 (M: transition-metal element) are investigated by means of density-functional-theory calculations. The stability between the layered structure and the disordered structure are focused in comparison with…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…
Organic Photovoltaic devices (OPVs) are becoming adequately cost and energy efficient to be considered a good investment and it is, therefore, especially important to have a concrete understanding of their operation. We compute energies of…
Developing high-performance cathode materials for magnesium-ion batteries (MIBs) remains challenging because Mg$^{2+}$ ions move slowly, and conventional materials exhibit low voltage outputs. In this study, machine learning and…