A computational study of the high voltage LixCoyMn4−yO8 cathode material
Literature Information
J. Spencer Braithwaite, C. Richard A. Catlow, John H. Harding, Julian D. Gale
We present a theoretical investigation of a family of promising cathode materials, the spinel phases LixCoyMn4−yO8 where 0⩽x⩽2 and 0⩽y⩽4. A combination of atomistic static lattice simulations and high quality electronic structure calculations has been used to investigate the effects of cation ordering, the structural changes during lithium insertion and the unusually high cell voltages that have been measured in these materials. An analysis of the calculated electronic structures indicates that the generation of discharge voltages over 5 V is linked to the reduction of cobalt atoms in the structure. The involvement of oxygen p states is also a possibility.
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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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