Related papers: Screening novel cathode materials from the Energy-…
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.…
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.…
Calcium batteries (CBs) are an attractive post-Li-ion technology, offering the appeal of Ca's natural abundance and high volumetric energy density. However, practical realization of CBs remains limited by the scarcity of positive electrode…
Machine learning force fields (MLFFs), which employ neural networks to map atomic structures to system energies, effectively combine the high accuracy of first-principles calculation with the computational efficiency of empirical force…
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…
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…
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…
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…
Artificial Intelligence (AI) in materials science is driving significant advancements in the discovery of advanced materials for energy applications. The recent GNoME protocol identifies over 380,000 novel stable crystals. From this, we…
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…
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…
We developed a framework for predicting the energies and ground state configurations of native point defects, extrinsic dopants and impurities, and defect complexes across zinc blende-phase Cd/Zn-Te/Se/S compounds, important for CdTe-based…
In the dynamic and rapidly advancing battery field, alloy anode materials are a focal point due to their superior electrochemical performance. Traditional screening methods are inefficient and time-consuming. Our research introduces a…
Accurate prediction of the voltage of battery materials plays a pivotal role in the advancement of energy storage technologies and the rational design of high-performance cathode materials. In this work, we present a deep neural network…
Machine learning force fields (MLFFs) are transforming materials science and engineering by enabling the study of complex phenomena, such as those critical to battery operation. In this work, we explore the predictive capabilities of…
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,…
The physical and chemical characteristics of cathodes used in batteries are derived from the lithium-ion phosphate cathodes crystalline arrangement, which is pivotal to the overall battery performance. Therefore, the correct prediction of…
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…
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…
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…