Next-generation Mg-ion batteries design: do Cl- anions favor the Mg2+ deposition?

E Colombo and G Belletti and R Nazmutdinov and W Schmickler and P Quaino, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 295703 (2025).

DOI: 10.1088/1361-648X/adeef3

Understanding the behavior of Mg(II) complexes in chloride-containing environments is essential for advancing magnesium-based electrochemical systems. In this study, we propose a model to elucidate the fundamental behavior of Mg(II) complexes near a pristine Mg(0001) surface in tetrahydrofuran (THF), with a focus on the role of Cl- anions. We investigate the stability and deposition behavior of three representative coordination species: Mg(THF)52+, MgCl(THF)3+, and MgCl2(THF)2. Our findings demonstrate that Cl- shifts deposition potentials without significantly affecting kinetics at high concentrations, while trace amounts of Cl- may slightly inhibit deposition. The proposed mechanism provides new insights into the speciation and electrochemical behavior of Mg(II) in chloride-containing THF, contributing to the development of more efficient Mg battery electrolytes.

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