About this Research Topic
The increasing demand for substantial and efficient energy storage system has driven considerable research into advanced battery materials, such as lithium-air, sodium-air, lithium-sulfur, and solid electrolyte batteries. These materials offer promising solutions for improved energy density and safety in next-generation batteries. However, their complex physical and chemical properties have hindered the development of these materials. First principle simulations, grounded in quantum mechanics, provide powerful computational insight into atomistic scale interactions and predicting material properties, thereby accelerating the development of advanced battery materials.
The primary goal of this Research Topic Is to leverage first principles simulations and material informatics to accelerate the development of advanced battery materials. We seek contributions that tackle fundamental challenges in:
• Electrode materials: Understanding and optimizing electrode stability, redox mechanisms, and ion transport in novel materials such as oxygen cathodes and solid-state electrolytes.
• Kinetics and transport limitations: Understanding materials properties and designing materials with enhanced ion diffusion and interfacial electron-polaron transfer rates.
• Interfacial phenomena: Revealing the complex interaction between electrodes and electrolytes at the atomistic level, including solid-electrolyte-interphase (SEI) formation and degradation mechanisms.
• Machine Learning and data-driven approaches: Implementing high-throughput screening methods, developing AI-assisted large language models, and integrating simulation data with experimental results for accelerated materials discovery.
This Research Topic welcomes Original Research, Review, Mini Review and Perspective articles focused on the application of first principle simulations for the investigation and development of advanced battery materials. Specific themes of interest include, but are not limited to:
• First principle simulations of lithium-air, sodium-air, lithium-sulfur, and solid electrolyte battery materials.
• Theoretical investigation of novel electrolytes, electrodes, and interfaces of improved battery performance.
• Development and application of ML models for materials discovery, property prediction, and simulation data analysis.
• Integration of simulation and experiment: Combined theoretical and experimental studies to validate and refine computational models, leading to improved materials design.
Topic editor Piyush Tagade is employed by Northvolt AB. All other Topic Editors declare no competing interests with regards to the Research Topic subject.
The primary goal of this Research Topic Is to leverage first principles simulations and material informatics to accelerate the development of advanced battery materials. We seek contributions that tackle fundamental challenges in:
• Electrode materials: Understanding and optimizing electrode stability, redox mechanisms, and ion transport in novel materials such as oxygen cathodes and solid-state electrolytes.
• Kinetics and transport limitations: Understanding materials properties and designing materials with enhanced ion diffusion and interfacial electron-polaron transfer rates.
• Interfacial phenomena: Revealing the complex interaction between electrodes and electrolytes at the atomistic level, including solid-electrolyte-interphase (SEI) formation and degradation mechanisms.
• Machine Learning and data-driven approaches: Implementing high-throughput screening methods, developing AI-assisted large language models, and integrating simulation data with experimental results for accelerated materials discovery.
This Research Topic welcomes Original Research, Review, Mini Review and Perspective articles focused on the application of first principle simulations for the investigation and development of advanced battery materials. Specific themes of interest include, but are not limited to:
• First principle simulations of lithium-air, sodium-air, lithium-sulfur, and solid electrolyte battery materials.
• Theoretical investigation of novel electrolytes, electrodes, and interfaces of improved battery performance.
• Development and application of ML models for materials discovery, property prediction, and simulation data analysis.
• Integration of simulation and experiment: Combined theoretical and experimental studies to validate and refine computational models, leading to improved materials design.
Topic editor Piyush Tagade is employed by Northvolt AB. All other Topic Editors declare no competing interests with regards to the Research Topic subject.
Keywords: First Principles Simulations, Material informatics, Advanced battery materials, Solid electrolyte, metal-air batteries.
Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.
