Batteries are a key technology enabling storage of electrochemical energy for a vast number of applications in our everday life and can accelerate the shift towards affordable, sustainable and secure energy for a cleaner, circular economy. The transition towards a carbon neutral society requires batteries with performances beyond their current capabilities. Ultra-high performance standards must be achieved in energy/power density, reliability, safety, lifetime and sustainability as well as scalable and sustainable production solutions. This poses great challenges for the scientific community and is reflected in BATTERY 2030+, the european research initiative, bringing together important stakeholders in the respective fields. Rapid advances have been made regarding simulation techniques and characterization approaches in order to gain a full description of interfacial battery processes. They aid researchers in selecting the most promising materials for experimental studies or by providing insights inaccessible by experiment.

A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+

Julia Amici, Pietro Asinari, Elixabete Ayerbe, Philippe Barboux, Wolfgang Wenzel et al.
A future battery with an output analyzer connected to sensor (optical fibers, wires, etc.).

This roadmap presents the transformational research ideas proposed by “BATTERY 2030+,” the European large-scale research initiative for future battery chemistries. A “chemistry-neutral” roadmap to advance battery research, particularly at low technology readiness levels, is outlined, with a time horizon of more than ten years. This roadmap should be seen as an enabling complement to the global battery roadmaps which focus on expected ultrahigh battery performance. Lithium-ion batteries will soon approach their performance limits, but through this “chemistry neutral” approach a generic toolbox transforming the way batteries are developed, designed and manufactured, will be created.

Adv. En. Mat., 2022, 2102785

Understanding Battery Interfaces by Combined Characterization and Simulation Approaches: Challenges and Perspectives

Duncan Atkins, Elixabete Ayerbe, Anass Benayad, Wolfgang Wenzel, et al.
Schematic representation of automated high throughput workflow for battery electrolyte discovery.

Towards the goal of understanding the phenomena at the electrode/electrolyte interfaces for improving performances for sustainable and efficient battery technologies, rapid advances have been made regarding simulations/modeling techniques and characterization approaches. Focusing on Li-ion batteries to gain a full description of interfacial processes across multiple length/timescales; charge transfer, migration/diffusion properties, interphases formation and their stability over the entire battery lifetime. For such complex and interrelated phenomena, developing a unified workflow intimately combining the ensemble of these techniques will be critical to unlocking their full investigative potential. For this paradigm shift in battery design to become reality, it necessitates the implementation of research standards and protocols, underlining the importance of a concerted approach across the community.

Adv. En. Mat., 2021, 2102687

Workflow Engineering in Materials Design within the BATTERY 2030+ Project

Schaarschmidt, J.; Yuan, J.; Strunk, T.; Kondov, I.; Huber, S. P.; Pizzi, G.; Kahle, L.; Bölle, F. T.; Castelli, I. E.; Vegge, T.; Hanke, F.; Hickel, T.; Neugebauer, J.; Rêgo, C. R. C.; Wenzel, W.
Workflow framework components.

Modeling and simulation of materials have become indispensable to complement experiments in materials design, aiding researchers in selecting the most promising materials for experimental studies or providing insights inaccessible by experiment. This often requires multiple simulation tools, so methods and tools are needed to enable extensive-scale simulations with streamlined execution of all tasks within a complex simulation protocol. These methods should allow rapid prototyping of new protocols and proper documentation of the process. We present an overview of the benefits and challenges of workflow engineering in virtual material design and a selection of prominent scientific workflow frameworks used for the research in the BATTERY 2030+ project.

Adv. En. Mat., 2021, 2102638