Single-layered V2O5 a promising cathode material for rechargeable Li and Mg ion batteries: an ab initio study

Literature Information

Publication Date 2013-04-12
DOI 10.1039/C3CP51167G
Impact Factor 3.676
Authors

Zhiguo Wang, Qiulei Su, Huiqiu Deng


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Abstract

Using first principles calculations based on density functional theory, the adsorption and diffusion properties of Li and Mg atoms on single-layered and bulk V2O5 are investigated. The simulation results show that the diffusion barrier of Li on the single-layered V2O5 is decreased compared with that of the bulk V2O5, which indicates that the Li mobility can be significantly enhanced on the single-layered V2O5. The increased binding energies of Li to single-layered V2O5 make them more attractive for promising cathode materials. Although the diffusion barrier of Mg on the single-layered V2O5 does not decrease, the binding energies of Mg to single-layered V2O5 is increased compared with that of bulk V2O5, thus the single-layered V2O5 is an attractive cathode material for rechargeable ion batteries.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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