A first-principles investigation of α, β, and γ-MnO(2) as potential cathode materials in Al-ion batteries

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.