Great Impetus of Microscopic Theoretical Analyses for the Advancement of Magnesium-based Batteries

Magnesium-based batteries have emerged as highly promising candidates among post-lithium-ion battery systems due to their high energy density, abundant resources, cost-effectiveness, and high safety. Although there exist some reviews summarizing and discussing advancements in battery materials, a comprehensive review that delves into the understanding of reaction mechanisms and the screening of promising materials based on theoretical calculations from a microscopic scale, is rare. In this review, a brief overview of computational methods utilized in magnesium-based batteries at the microscale is firstly presented. Then, some representative studies related to magnesium-based batteries are summarized and exemplified, underscoring the vital significance of microscopic theoretical analyses in assessing structural stability, elucidating electronic structures, revealing kinetic behaviors as well as exploring novel materials. Finally, the future challenges and perspectives of computational research in this field are put forward. This review holds the potential to stimulate the development of computational techniques, ultimately promoting the continuous progress of magnesium-based batteries and other related advanced energy storage systems.