Novel two-dimensional tetragonal vanadium carbides and nitrides as promising materials for Li-ion batteries
文献情報
Zhansheng Lu, Zhiguang Wang, Yuhong Li
Two-dimensional (2D) materials, owing to their unique properties, have shown great potential for energy storage. In this work, we predict two types of new 2D transition metal carbides and nitrides, namely, tetragonal V2C2 and V2N2 (tetr-V2C2 and tetr-V2N2) monolayer sheets. Comprehensive first-principle calculations show that these two 2D systems exhibit dynamic (thermal) stabilities and intrinsic metallic nature. Compared with the commercialized graphite anode material, tetr-V2C2 and tetr-V2N2 monolayer sheets exhibit lower Li diffusion barrier of 89 and 94 meV, higher theoretical capacity of 412 and 425 mA h g−1 and lower average open circuit of 0.468 and 0.583 V, respectively. Combining those advanced features, our proposed tetr-V2C2 and tetr-V2N2 monolayer sheets are both promising candidates as anode materials for lithium-ion batteries (LIBs) in the future.
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掲載誌
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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