Papers › Exploration of amorphous V₂O₅ as cathode for magnesium batteries
Exploration of amorphous V₂O₅ as cathode for magnesium batteries
Vijay Choyal, Debsundar Dey, Gopalakrishnan Sai Gautam
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Development of energy storage technologies that can exhibit higher energy densities, better safety, and lower supply-chain constraints than the current state-of-the-art Li-ion batteries (LIBs) is crucial for our transition into sustainable energy use. In this context, Mg batteries (MBs) offer a promising pathway to design energy storage systems with superior volumetric energy densities than LIBs but require the development of positive electrodes (cathodes) exhibiting high energy and power densities. Notably, amorphous materials that lack long range order can exhibit `flatter' potential energy surfaces than crystalline frameworks, possibly resulting in faster Mg²⁺ motion. Here, we use a combination of ab initio molecular dynamics (AIMD), and machine learned interatomic potential (MLIP) based calculations to explore amorphous V₂O₅ as a potential cathode for MBs. Using an AIMD-generated dataset, we train and validate moment tensor potentials that can accurately model amorphous (Mg)V₂O₅ Due to the amorphization of V₂O₅, we observe a 10-14% drop in the average Mg intercalation voltage - but the voltage remains higher than sulfide Mg cathodes. Importantly, we find a ∼seven (five) orders of magnitude higher Mg²⁺ diffusivity in amorphous MgV₂O₅ than its crystalline version (thiospinel-MgₓTi₂S₄), which is directly attributable to the amorphization of the structure. Also, we note the Mg²⁺ motion in the amorphous structure is significantly cross-correlated at low temperatures, with the correlation decreasing with increase in temperature. Thus, our work highlights the potential of amorphous V₂O₅ as a cathode that can exhibit both high energy and power densities, resulting in the practical deployment of MBs.
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