相关论文: Design principles for amorphous solid-state electr…

Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…

The development of silicon anodes to replace conventional graphite in efforts to increase energy densities of lithium-ion batteries has been largely impeded by poor interfacial stability against liquid electrolytes. Here, stable operation…

To assess the potential of amorphous Si (a-Si) as an anode for Li, Na, and Mg-ion batteries, the energetics of Li, Na, and Mg atoms in a-Si are computed from first-principles and compared to those in crystalline Si (c-Si). It is shown that…

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…

Understanding the solvation structure of electrolytes is crucial for optimizing the performance and stability of lithium-ion batteries. Novel electrolytes are essential for enhancing electrolyte structure and ensuring better integration…

Accurate electrochemical models are essential for the safe and efficient operation of lithium-ion batteries in real-world applications such as electrified vehicles and grid storage. Reduced-order models (ROM) offer a balance between…

The solid electrolyte interphase (SEI) is regarded as the most complex but the least understood constituent in secondary batteries using liquid and solid electrolytes. The nanostructures of SEIs were recently reported to be equally…

In the upcoming process to overcome the limitations of the standard von Neumann architecture, synaptic electronics is gaining a primary role for the development of in-memory computing. In this field, Ge-based compounds have been proposed as…

We present a broad family of high-order finite element algorithms for simulating the flow of electroneutral electrolytes. The governing partial differential equations that we solve are the electroneutral…

Amorphous red phosphorus (a-P) is one of the remaining puzzling cases in the structural chemistry of the elements. Here, we elucidate the structure, stability, and chemical bond-ing in a-P from first principles, combining machine-learning…

Here we report fabrication of flexible and stretchable battery composed of strain free LiFePO4 cathode, Li4Ti5O10 anode and a solid poly ethylene oxide (PEO) electrolyte as a separator layer. The battery is developed in a view of smart…

Lithium-Sulfur batteries (LSBs) are believed to have a high potential for aerospace applications due to their high gravimetric energy density. However, despite decades of research and advances, they still suffer from poor rate capability…

Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystalline materials that can be described by unit cells…

The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detachment energy (VDE) of these anions exceeds to that of…

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.…

We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…

Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…

This study explores the potential of MoS$_2$ polymorphs, specifically the semiconducting 2H phase and the metallic 1T$^\prime$ phase, as anchoring materials to enhance the electrochemical performance of lithium-sulfur (Li--S) batteries.…

In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…

We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…