Battery research initiatives and giga‐scale production generate an abundance of diverse data spanning myriad fields of science and engineering. Modern battery development is driven by the confluence of traditional domains of natural science with emerging fields like artificial intelligence and the vast engineering and logistical knowledge needed to sustain the global reach of battery Gigafactories. Despite the unprecedented volume of dedicated research targeting affordable, high‐performance, and sustainable battery designs, these endeavours are held back by the lack of common battery data and vocabulary standards, as well as, machine readable tools to support interoperability. An ontology is a data model that represents domain knowledge as a map of concepts and the relations between them. A battery ontology offers an effective means to unify battery‐related activities across different fields, accelerate the flow of knowledge in both human‐ and machine‐readable formats, and support the integration of artificial intelligence in battery development. Furthermore, a logically consistent and expansive ontology is essential to support battery digitalization and standardization efforts, such as, the battery passport. This review summarizes the current state of ontology development, the needs for an ontology in the battery field, and current activities to meet this need.

Neutral aqueous electrolytes have been shown to extend both the calendar life and cycling stability of secondary zinc–air batteries (ZABs). Despite this promise, there are currently no modeling studies investigating the performance of neutral ZABs. Traditional continuum models are numerically insufficient to simulate the dynamic behavior of these complex systems because of the rapid, orders‐of‐magnitude concentration shifts that occur. In this work, we present a novel framework for modeling the cell‐level performance of pH‐buffered aqueous electrolytes. We apply our model to conduct the first continuum‐scale simulation of secondary ZABs using aqueous ZnCl₂–NH₄Cl as electrolyte. We first use our model to interpret the results of two recent experimental studies of neutral ZABs, showing that the stability of the pH value is a significant factor in cell performance. We then optimize the composition of the electrolyte and the design of the cell considering factors including pH stability, final discharge product, and overall energy density. Our simulations predict that the effectiveness of the pH buffer is limited by slow mass transport and that chlorine‐containing solids may precipitate in addition to ZnO.

Climate Change and Materials Criticality challenges are driving urgent responses from global governments. These global responses drive policy to achieve sustainable, resilient, clean solutions with Advanced Materials (AdMats) for industrial supply chains and economic prosperity. The research landscape comprising industry, academe, and government identified a critical path to accelerate the Green Transition far beyond slow conventional research through Digital Technologies that harness Artificial Intelligence, Smart Automation and High Performance Computing through Materials Acceleration Platforms, MAPs. In this perspective, following the short paper, a broad overview about the challenges addressed, existing projects and building blocks of MAPs will be provided while concluding with a review of the remaining gaps and measures to overcome them.

The advent of large-scale renewable energy generation and electric mobility is driving a growing need for new electrochemical energy storage systems. Metal-air batteries, particularly zinc-air, are a promising technology that could help address this need. While experimental research is essential, it can also be expensive and time consuming. The utilization of well-developed theory-based models can improve researchers’ understanding of complex electrochemical systems, guide development, and more efficiently utilize experimental resources. In this paper, we review the current state of metal-air batteries and the modeling methods that can be implemented to advance their development. Microscopic and macroscopic modeling methods are discussed with a focus on continuum modeling derived from non-equilibrium thermodynamics. An applied example of zinc-air battery engineering is presented.

Aqueous zinc–air batteries (ZABs) are a low‐cost, safe, and sustainable technology for stationary energy storage. ZABs with pH‐buffered near‐neutral electrolytes have the potential for longer lifetime compared to traditional alkaline ZABs due to the slower absorption of carbonates at nonalkaline pH values. However, existing near‐neutral electrolytes often contain halide salts, which are corrosive and threaten the precipitation of ZnO as the dominant discharge product. This paper presents a method for designing halide‐free aqueous ZAB electrolytes using thermodynamic descriptors to computationally screen components. The dynamic performance of a ZAB with one possible halide‐free aqueous electrolyte based on organic salts is simulated using an advanced method of continuum modeling, and the results are validated by experiments. X‐ray diffraction, scanning electron microscopy, and energy dispersive X‐ray spectroscopy measurements of Zn electrodes show that ZnO is the dominant discharge product, and operando pH measurements confirm the stability of the electrolyte pH during cell cycling. Long‐term full cell cycling tests are performed, and rotating ring disk electrode measurements elucidate the mechanism of oxygen reduction reaction and oxygen evolution reaction. The analysis shows that aqueous electrolytes containing organic salts could be a promising field of research for zinc‐based batteries, due to their Zn²⁺ chelating and pH buffering properties. The remaining challenges including the electrochemical stability of the electrolyte components are discussed.