Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

Invited for this month's cover is the Section for Atomic Scale Materials Modelling led by Prof. Tejs Vegge at the Department of Energy Conversion and Storage, Technical University of Denmark. The central image of the cover picture illustrates one of the chemical reaction mechanisms observed in a deep eutectic electrolyte formed by AlCl₃ and urea. This is a promising electrolyte for inexpensive and environmentally friendly next-generation batteries based on aluminum. We have developed the computational techniques needed to identify chemical species and track reaction mechanisms across an ab initio molecular dynamics trajectory. The reaction mechanisms and speciation observed help to gain more insight in the development of such batteries. The Full Paper itself is available at 10.1002/cssc.202100163.