Mechanism of Li-insertion into spinel-structured Li0.5TiO2
文献情報
First-principles calculations of Li-insertion into spinel-structured titanate Li0.5TiO2 reveal a mechanism underlying the intercalation behaviour of this material. A key factor is the accommodation of charge density transferred to the host lattice upon lithium insertion. The strong coupling between the electronic degrees of freedom and structural deformations is responsible for the observed two-phase intercalation behaviour in spinel-structured titanate.
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Herald of the Russian Academy of Sciences

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Electroanalysis

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Polycyclic Aromatic Compounds
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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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