相关论文: A Semi-Empirical Descriptor for Open Circuit Volta…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
Advances in lithium-metal anodes have inspired interest in discovery of Li-free cathodes, most of which are natively found in their charged state. This is in contrast to today's commercial lithium-ion battery cathodes, which are more stable…
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…
Interfaces are ubiquitous in Li-ion battery electrodes, occurring across compositional gradients, regions of multiphase intergrowths, and between electrodes and solid electrolyte interphases or protective coatings. However, the impact of…
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…
Sodium-titanate \ce{Na2Ti3O7} (NTO) is regarded as a highly promising anode material with a very low voltage for Na-ion batteries and capacitors, but suffered from relatively low specific capacity and poor electron conductivity. Here we…
The open circuit voltage Voc and the corresponding charge carrier density were measured in dependence of temperature and illumination intensity by current-voltage and charge extraction measurements for P3HT:PCBM and P3HT:bisPCBM solar…
Owing to the trade-off between the accuracy and efficiency, machine-learning-potentials (MLPs) have been widely applied in the battery materials science, enabling atomic-level dynamics description for various critical processes. However,…
Modern energy applications, especially electric vehicles, demand high energy batteries. However, despite decades of intensive efforts, the highest energy density and commercially viable batteries are still based on LiCoO2, the very first…
Under open-circuit condition, the current is not extracted and the photogenerated carriers in principle disappear only by recombination. We study the open-circuit voltage $V_{\rm OC}$ and transient photovoltage under the effect of bulk…
LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent crystal structure and phase stability. Here, we use LixCoO2 (LCO) as a model…
Batteries are critical for electrified transportation and aviation, yet thermodynamic understanding of electrode materials remains lacking, as indicated by the often-seen violation of the second law of thermodynamics of open-circuit voltage…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
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…
The influences of work function of transparent conducting oxides (TCO) on the per-formance of organic solar cells, including open circuit voltage, conversion efficiency and fill factor, has been simulated. It is obtained that for non-Ohmic…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vast…
We present a multiscale simulation framework to compute the current vs. voltage (I-V ) characteristics of metal/oxide/metal structures building the core of conductive bridging random access memory (CBRAM) cells and to shed light on their…
Under the dual background of deep adjustment of global energy pattern and severe challenges of environmental problems, solid oxide fuel cell (SOFC) has become the focus of research on efficient and clean energy conversion technology due to…
Upon insertion and extraction of lithium, materials important for electrochemical energy storage can undergo changes in thermal conductivity (${\Lambda}$) and elastic modulus ($\it M$). These changes are attributed to evolution of the…