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Iodine ion transport in solid electrolyte LiI(C3H5NO)2: a first-principles identification |
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| Authors: | Siqi Shi Lifang Xu Chuying Ouyang Zhaoxiang Wang Liquan Chen |
| Affiliation: | (1) Laboratory for Solid State Ionics, Institute of Physics, Chinese Academy of Sciences, P.O. Box 603, Beijing, 100080, China;(2) Department of Physics, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou, 310018, China;(3) Laboratory for Surface Physics, Institute of Physics, Chinese Academy of Sciences, P.O. Box 603, Beijing, 100080, China;(4) Department of Physics, Jiangxi Normal University, Nanchang, 330027, China |
| Abstract: | The ion transport mechanism in solid electrolyte LiI(C3H5NO)2 (J Am Chem Soc 127:6394, 2005) was investigated using first-principles molecular dynamics simulation. Both atomic and electronic structures and ion diffusion dynamics indicate that LiI(C3H5NO)2 is a unique Iodine ion conductor. This conclusion is opposite to the common intuition that the diffusion should be more favorable for Li+ ions due to its lighter mass as compared to Iodine ions but agrees with the available experiments. |
| Keywords: | Ion transport Iodine ion conductor Dye-sensitized solar cell First-principles calculations |
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