Scientists from Skoltech (part of the VEB.RF group) have presented a review on the use of polycyclic aromatic hydrocarbons in metal-ion batteries. The work, published in the Progress in Materials Science journal and supported by a grant from the Russian Science Foundation, systematizes over a decade of research and opens new directions for creating environmentally friendly, safe, and low-cost next-generation batteries. Replacing rare and expensive metals with readily available organic compounds such as naphthalene or anthracene would reduce dependence on imported raw materials and lower the carbon footprint of production. Furthermore, using chemical regeneration technology with pyrene-lithium complexes, spent batteries could be restored to up to 100 percent of their original capacity.
Polycyclic aromatic hydrocarbons are a broad class of organic compounds, many of which have long been known and are readily available — for example, naphthalene, anthracene (used in dye production), and pyrene (found in coal tar). Their unique electronic properties make such compounds highly promising for energy storage. The authors of the review show how these molecules can replace traditional inorganic materials, the extraction and processing of which are often associated with high costs and environmental damage.
The key advantage of hydrocarbons lies in their tunability. Unlike the rigid structure of graphite, which currently dominates the anode market for lithium batteries, hydrocarbon molecules can be tailored for specific tasks.
“We have shown that common aromatic compounds such as naphthalene or anthracene can perform as well as expensive synthetic materials — and in some cases even better than them. Their main advantage is the ability to fine-tune their electrochemical properties by introducing atoms of other elements or functional groups. This opens the way to creating batteries in which key components will be synthesized from renewable raw materials,” said Ilya Chepkasov, the lead author of the study and a senior research scientist at the Skoltech Materials Center.
The authors also analyzed the use of hydrocarbons for electrode pre-metallization. “This technology solves the fundamental problem of the first cycles of battery operation, when a significant portion of metal ions is consumed to form a protective film on the anode and is irreversibly lost. The proposed reagents, such as lithium-naphthalenide or sodium-biphenyl, act as mild chemical ion donors and saturate the anode with metal even before the battery is assembled,” said co-author Stanislav Evlashin, an associate professor at the Skoltech Materials Center.
The review also presents an analysis of how modern machine learning methods and high-throughput virtual screening are accelerating the search for optimal molecules. The chemical space of polycyclic aromatic hydrocarbons and their derivatives includes millions of possible structures, and it is impossible to test each one experimentally.
“Machine learning is now used everywhere in battery development. Over the past couple of years, it has turned from an experimental method into a routine working tool. In just one year, a huge number of significant articles have been published on this topic: AI-driven molecular discovery, new cathodes, electrolyte selection and behavior, accelerated screening of materials for solid-state and lithium-sulfur batteries. And these are not just studies — user-friendly models and even entire AI-based software platforms are already emerging,” noted the study’s research supervisor, Professor Alexander Kvashnin from the Skoltech Materials Center.
