Defect formation and ambivalent effects on electrochemical performance in layered sodium titanate Na2Ti3O7
Literature Information
Yong-Chol Pak, Chung-Hyok Rim, Suk-Gyong Hwang, Kum-Chol Ri, Chol-Jun Yu
Point defects can be formed readily in layered transition metal oxides used as electrode materials for alkali-ion batteries but their influence on the electrode performance is yet obscure. In this work, we report a systematic first-principles study of intrinsic point defects and defect complexes in sodium titanate Na2Ti3O7, a low-voltage anode material for sodium-ion batteries. Within the density functional theory framework, we calculate the defect formation energies with a set of atomic chemical potentials, which define the synthesis conditions for the stable Na2Ti3O7 compound. Given the atomic chemical potential landscape and defect formation energies, we find that Na interstitials (Nai+), Na antisites (NaTi3−), and Na vacancies (VNa−) are dominant defects depending on the synthesis conditions. Furthermore, our calculations reveal that O vacancies (VO) and Ti antisites (TiNa) lower the electrode potential compared with the perfect system, whereas Ti vacancies (VTi) and NaTi increase the voltage. Finally, we evaluate the activation barriers for vacancy-mediated Na diffusion in the defective systems, finding that the intrinsic point defects improve the Na ion conduction. Our results provide a profound understanding of defect formation and influences on electrode performance, paving a way to designing high-performance anode materials.
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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.














