Electronic and electrochemical properties of Li-doped carbon nanotube–zeolite complex
文献信息
Y. W. Wen, H. J. Liu, L. Miao, L. Pan, J. Shi
The electronic and electrochemical properties of Li-doped carbon nanotube–zeolite complex are studied by first-principles calculations. There are four possible sites for Li to be doped and the reactions are all exothermic. The corresponding energy band structures follow a rigid band picture and there are charge transfers from Li to the nanotube and/or zeolite. The Li capacity of the complex can be reached to 386 mAh g−1 with only a slight increase in the cell volume, and the complex may be of good cyclic stability during the charge and discharge process. Moreover, a higher voltage of about 4 V can be obtained if the complex is used in an Li-ion battery.
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来源期刊
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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