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

• Published in: ChemSusChem Vol. 14; no. 9; p. 1973
• Main Authors: Carrasco‐Busturia, David, Lysgaard, Steen, Jankowski, Piotr, Vegge, Tejs, Bhowmik, Arghya, García‐Lastra, Juan María
• Format: Journal Article
• Language: English
• Published: Germany Wiley Subscription Services, Inc 06.05.2021
• Subjects: Aluminum; Aluminum chloride; Chemical reactions; Electrolytes; Energy conversion; Energy storage; Eutectic reactions; Molecular dynamics; Reaction mechanisms; Speciation
• ISSN: 1864-5631; 1864-564X
• DOI: 10.1002/cssc.202100735

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. “We have investigated a promising environmentally friendly and inexpensive electrolyte…” This and more about the story behind the research that inspired the Cover image is presented in the Cover Profile. Read the full text of the corresponding research at 10.1002/cssc.202100163. View the Front Cover here: 10.1002/cssc.202100736.