Composition and electronic structure of Mn3O4 and Co3O4 cathodes in zinc/air batteries: a DFT study

18 November 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The surface structures of promising cathode materials for zinc-air batteries, Mn3O4 and Co3O4, have been systematically studied under operating conditions by density functional theory calculations. The environment has been taken into account using grand-canonical schemes both for gas-phase and electrochemical conditions. By analysing the structures appearing in the calculated phase diagrams and Pourbaix diagrams in detail, we derive the factors underlying their stability in the gas phase and under electrochemical conditions. Changes in charge, oxidation states and spin states of the metal cations on the surface are discussed and their feasibility as active centers for the oxygen evolution and reduction reaction is thoroughly analyzed.

Keywords

density functional theory
grand-canonical scheme
metal-air batteries
electrocatalysis
bifunctional catalysts

Supplementary materials

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Title
Supporting Information: Composition and electronic structure of Mn3O4 and Co3O4 cathodes in zinc/air batteries: a DFT study
Description
Theoretical background and structural information
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