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It is obvious to harness the intermittent renewable energy resources, energy storage applications, such as a lithium-ion battery, are very important. α ‒type MnO 2 is considered as an attractive cathode material for lithium-ion battery due to its relatively large (2 × 2) tunnel structure, remarkable discharge capacity, low cost, and environmental benignity. However, low intrinsic electronic conductivity of α ‒type MnO 2 limits its full utilization as a cathode for a lithium-ion battery. Therefore, studies to enhance the α ‒type MnO 2 properties are undoubted of great interest. While previous computational studies have been focused on pristine α ‒type MnO 2 , in the present report, we present the theoretical research on potassium-intercalated α ‒type MnO 2 using first principle Density Functional Theory calculations for the first time. Our results showed that potassium-intercalated α ‒type MnO 2 improved the electronic conductivity which beneficial for energy storage application. The structural transformation of potassium-intercalated α ‒type MnO 2 upon lithium insertion are also discussed. Our results may open the avenue for further utilization of potassium-intercalated α ‒type MnO 2 materials for not only the lithium-ion battery but also other type energy storage systems.

POTASSIUM-INTERCALATED MANGANESE DIOXIDE AS LITHIUM-ION BATTERY CATHODES: A DENSITY FUNCTIONAL THEORY STUDY