相关论文: A Semi-Empirical Descriptor for Open Circuit Volta…
The development of new battery materials, particularly novel cathode chemistries, is essential for enabling next generation energy storage technologies. In this work, we employ a multi-fidelity screening protocol combining the Energy-GNoME…
The identification of alternatives to the Lithium-ion battery architecture remains a crucial priority in the diversification of energy storage technologies. Accompanied by the low reduction potential of $\mathrm{Ca^{2+}/Ca}$, -2.87 V vs.…
This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…
Cyclic voltammetry (CV) is a powerful technique for characterizing electrochemical properties of electrochemical devices. During charging-discharging cycles, thermal effect has profound impact on its performance, but existing theoretical…
Layered transition metal dichalcogenide (TMD) materials, i.e. 1T-TiSe$_2$ and 2H-NbSe$_2$, harbor a second order charge density wave (CDW) transition where phonons play a key role for the periodic modulations of conduction electron…
We have evaluated the power factor of transition metal oxides at high temperatures using the Heikes formula and the Ioffe-Regel conductivity. The evaluated power factor is found to be nearly independent of carrier concentration in a wide…
Transparent Conductive Oxides (TCOs) are a class of materials that combine high optical transparency with high electrical conductivity. This property makes them uniquely appealing as transparent-conductive electrodes in solar cells and…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
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…
The methods of Nicholson and Shain and Randles-Sevcik are the paradigms of voltammetry of redox species. However, as they were originally developed for aqueous redox couples, they cannot be directly applied to solid redox films such as…
Fracture of lithium-ion battery electrodes is found to contribute to capacity fade and reduce the lifespan of a battery. Traditional fracture models for batteries are restricted to consideration of a single, idealised particle; here,…
Resistance Random Access Memory (RRAMTM) device, with its electrically induced nanoscale resistive switching capacity, has been gaining considerable attention as future non-volatile memory device. Here, we propose a mechanism of switching…
A general formalism is presented to describe the turnover frequency (TOF) during heterogeneous catalysis beyond a mean field treatment. For every elementary reaction we define its multiplicity as the number of times the reaction can be…
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extended crystals. While it has been common to represent the…
Structural transformation between metallic (1T) and semiconducting (2H) phases of single-layered MoS2 was systematically investigated by an in situ STEM with atomic precision. The 1T/2H phase transition is comprised of S and/or Mo…
The debate about whether the insulating phases of vanadium dioxide (VO2) can be described by band theory or must be described by a theory of strong electron correlations remains unresolved even after decades of research. Energy-band…
While it is well-known that electrode conductivity has a critical impact on rate-performance in battery electrodes, this relationship has been quantified only by computer simulations. Here we investigate the relationship between electrode…
Accurate identification of lithium-ion (Li-ion) battery parameters is essential for managing and predicting battery behavior. However, existing discrete-time methods hinder the estimation of physical parameters and face the fast-slow…
Understanding the basic physics related to archetypal lithium battery material (such as LiCo$_y$Mn$_{2-y}$O$_{4}$) is of considerable interest and is expected to aid designing of cathodes of high capacity. The relation between…
We have developed and applied a mobility edge model that takes into account drift and diffusion currents to characterize the space charge limited current in organic semiconductors. The numerical solution of the drift-diffusion equation…