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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.…
Calcium batteries (CBs) are potential next-generation energy storage devices, offering a promising alternative to lithium-ion batteries due to their theoretically high energy density, better safety, and lower costs associated with the…
Magnesium-ion batteries hold promise as future energy storage solution, yet current Mg cathodes are challenged by low voltage and specific capacity. Herein, we present an AI-driven workflow for discovering high-performance Mg cathode…
Selecting materials for hybrid cathodes for batteries, which combine intercalation and conversion materials, has gained interest due to their unique synergistic properties, which are not achievable by homogeneous materials. Here, we present…
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…
Developing high-performance cathode materials for magnesium-ion batteries (MIBs) remains challenging because Mg$^{2+}$ ions move slowly, and conventional materials exhibit low voltage outputs. In this study, machine learning and…
We propose a comprehensive set of indicators (including methods to obtain and analyse them) for computational screening of candidate cathode materials for rechargeable Zn-ion aqueous batteries relying on Zn$^{2+}$ intercalation processes.…
Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing computational/experimental databases. While these methods have…
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…
Rechargeable Zn batteries with aqueous electrolytes have been considered as promising alternative energy storage technology, with various advantages such as low cost, high volumetric capacity, environmentally friendly, and high safety.…
Stable and fast ionic conductors for magnesium cathode materials have the prospect of enabling high energy density batteries beyond current Lithium-ion technologies. So far, only a few candidate materials have been identified leading to…
Development of energy storage technologies that can exhibit higher energy densities, better safety, and lower supply-chain constraints than the current state-of-the-art Li-ion batteries (LIBs) is crucial for our transition into sustainable…
Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries, however their performance has been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A…
Sodium-ion batteries (SIBs) share similar electrochemistry with Li but offer several advantages, including high abundance in nature and low cost, as well as suitability for fast charging due to a Na-ion mobility higher than that of Li. The…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
Efficient energy storage systems are crucial to address the intermittency of renewable energy sources. As multivalent batteries, Zn-ion batteries (ZIBs), while inherently low voltage, offer a promising low cost alternative to Li-ion…
Using an ab initio evolutionary algorithm combined with first-principles calculations, two metastable NaMnO$_2$ polymorphs, $I4_1/amd$ and Cmcm, are identified as promising cathode materials for sodium-ion batteries. Both phases exhibit…
Given increasing energy storage demands and limited natural resources of Li, K-ion batteries (KIBs) could be promising next-generation systems having natural abundance, similar chemistry and energy density. Here, we have investigated the…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
Machine learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery of materials for battery applications, in this work,…