Related papers: Non-linearity of the solid-electrolyte-interphase …

Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…

In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…

In this study, we address the challenge of electrolyte degradation in all-solid-state humidified Li-$O_2$ batteries, which offer high theoretical energy density and potential cost advantages over conventional lithium-ion batteries.…

It is shown that the non-relativistic ground state energy of helium-like and lithium-like ions with static nuclei can be interpolated in full physics range of nuclear charges $Z$ with accuracy of not less than 6 decimal digits (d.d.) or 7-8…

Designing lithium-ion batteries for long service life remains a challenge, as most cells are optimized for beginning-of-life metrics such as energy density, often overlooking how design and operating conditions shape degradation. This work…

High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing electrolytes; the Advanced Electrolyte Model (AEM) has…

We study the electronic properties (density of states, conductivity and thermopower) of some nearly--free--electron systems: the liquid alkali metals and two liquid alloys, Li-Na and Na-K. The study has been performed within the…

Metal-ion batteries (MIBs) are essential for transitioning to a cleaner and more sustainable energy future. By employing the density functional formalism, we have investigated the hexagonal (h) monolayer of BeS and BeTe as electrode…

This work presents an ab initio exploration of fundamental mechanisms with direct relevance to dendrite formation at lithium-electrolyte interfaces. Specifically, we explore surface diffusion barriers and solvated surface energies of…

Solid electrolytes (SEs) for sodium-based superionic conductors (NaSICON) are widely recognized for their excellent ionic conductivity and application in sodium based energy storage systems. While considerable effort has been made to…

Solid-ion conductors (SICs) comprising non-ionic plastic crystals and lithium salts often require compositing with polymers to render them processable for use in solid-state lithium-metal batteries. Here, we show that polymer-doped plastic…

As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential…

For a successful integration of silicon in high-capacity anodes of Li-ion batteries, its intrinsic capacity decay on cycling due to severe volume swelling should be minimized. In this work, Ni-Sn intermetallics are studied as buffering…

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…

Secondary electron emission (SEE) from solids plays an important role in many areas of science and technology.1 In recent years, there has been renewed interest in the experimental and theoretical studies of SEE. A recent study proposed…

Despite advancements in silicon-based anodes for high-capacity lithium-ion batteries, their widespread commercial adoption is still hindered by significant volume expansion during cycling, especially at high active mass loadings crucial for…

It is shown that continuously occurring electrolyte-reduction reaction on freshly-exposed electrode surfaces during lithiation/delithiation cycles causes the lowering of cycling efficiency, and hence, capacity fade in well-cycled silicon…

This paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries.…

The biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage fading. Resolving this problem over the years follows an incremental progress. In this…

Atomic interface engineering (AIE) is critical for advancing technologies in energy storage, catalysis, and microelectronics. In anode-less lithium metal batteries (ALLMBs), AIE is essential for controlling interfacial chemistry governing…