Related papers: Expanding the Materials Search Space for Multivale…
Novel compound comprising of Li2FexMn(1-x)SiO4/MWCNT were prepared by using Sol-Gel technique. In this study, improved electrochemical properties are observed by substituting Fe to replace Mn. and further multiwalled carbon nano tubes are…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
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…
Natural abundance of sodium and its similar behavior to lithium triggered recent extensive studies of cost-effective sodium-ion batteries (SIBs) for large-scale energy storage systems. A challenge is to develop electrode materials with a…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
Na-ion batteries (NIBs) are increasingly looked at as a viable alternative to Li-ion batteries due to the abundance, low cost, and thermal stability of Na-based systems. To improve the practical utilization of NIBs in applications, it is…
We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to sodium manganese hexacyanoferrate, a promising cathode…
The invention of next-generation electrochemical energy devices (EEDs) has led to concerns about range anxiety, long recharge times, and moderate energy density. The behavior of cells and packs during fast charging depends on various…
Organic electrode-active materials (OAMs) not only enable a variety of charge and storage mechanisms, but are also safer for the environment and of lower cost compared to materials in commonly used lithium-ion batteries. Cross-linked…
Two-dimensional (2D) materials are suitable hosts for the intercalation of extrinsic guest ions such as Li+, Na+ and K+ as the interlayer coupling is weak. This allows ion intercalation engineering of 2D materials, which may be a key to…
With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…
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…
The ongoing search for high voltage positive electrode materials for Mg batteries has been primarily hampered by poor Mg mobility in bulk oxide frameworks. Motivated by the presence of Mo$_3$ clusters that can facilitate charge…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…
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…
Two-dimensional (2D) materials can have an excellent capability to handle high rates of charge in ion batteries since metal ions need not diffuse in a 3D lattice structure. However graphene, which is the most important 2D material, is known…
Intercalation materials are promising candidates for reversible energy storage and are, for example, used as lithium-battery electrodes, hydrogen-storage compounds, and electrochromic materials. An important issue preventing the more…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
Liquid metal batteries (LMBs) are a promising grid-scale storage device however, the scalability of this technology and its electrochemical performance is limited by mass transport overpotentials. In this work, a numerical model of a…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…