A first-principles investigation of α, β, and γ-MnO2 as potential cathode materials in Al-ion batteries

摘要

An inexpensive and eco-friendly alternative energy storage solution is becoming more in demand as the world moves towards greener technology. We used first principles calculations to investigate α, β, and γ-MnO _(2) and their Al-ion intercalation mechanism in potential applications for aluminum batteries. We explored these complexes through investigating properties such as volume change, binding/diffusion energy, and band gap to gauge each material. α-MnO _(2) had almost no volume change. γ-MnO _(2) had the lowest binding energy and diffusion barrier. Our study gives insight into the feasibility of using MnO _(2) in aluminum batteries and guides investigation of the material within its different phases.