Charge transport mechanisms in potassium superoxide
Literature Information
Zongxiang Hu, Wenchang Tan, Shunning Li, Feng Pan
Rechargeable metal–air batteries based on superoxide discharge products are attractive due to the facile one-electron redox process of O2/O2−. Recently, a K–O2 battery has been reported that showed a significantly lower discharge/charge potential gap than the Li–O2 battery systems. Here, we perform first-principles calculations on potassium superoxide (KO2) to unravel the charge transport mechanism in this discharge product. The concentration and mobility of intrinsic carriers are calculated. The results show that hole polarons and negatively charged potassium ion vacancies are the main charge carriers. The conductivity associated with polaron hopping (2 × 10−12 S cm−1) is 8 orders of magnitude higher than that of Li2O2, and the ionic conductivity has a comparable value (1 × 10−13 S cm−1). Our calculation results can rationalize the experimental findings and provide a theoretical basis for the understanding of superoxide discharge products in metal–air batteries.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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