Optimization of ionic liquid electrolytes for dual-ion batteries: DFT and ML investigations

Abstract

Energy demand is constantly increasing all over the world. Thus, it becomes imperative to look for renewable energy sources to address the issues related to climate change. However, the geographical variability of these renewable sources poses a challenge in providing a continuous power supply. Therefore, efficient energy storage devices are crucial to sustaining technological advancements by ensuring a steady electricity supply. Among all storage devices, batteries become the frontliner in facilitating uninterrupted electricity [1, 2]. Recently, lithium-ion batteries (LIBs) have dominated the commercial market, serving a wide range of applications from small-scale portable devices to large-scale electric vehicles. However, LIBs face challenges that make them less suitable for long-term energy solutions, including issues with the abundance of Li-metal, use of expensive transition metals (Ni and Co) as cathodes, and safety concerns [3, 4]. These challenges have led researchers to explore alternative storage devices that combine low cost with superior electrochemical properties. One such alternative is dual-ion batteries (DIBs), offering a promising alternative to LIBs [5]. The working principle of DIBs involves the interaction of both cations and anions with both the cathode and anode electrodes simultaneously.