Structual Characterization of High-performance Co-polymer Lithium Storage Material by EXAFS and DFT Calculations | |
Kong, Qingyu1; Guo, Bingkun2; Baudelet, Francois1; Zhu, Ying3; Mao, Ya2; Wang, Zhaoxiang2; Wan, Meixiang4; Chen, Liquan2 | |
刊名 | JOURNAL OF NEW MATERIALS FOR ELECTROCHEMICAL SYSTEMS
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2011 | |
卷号 | 14期号:1页码:31-37 |
ISSN号 | 1480-2422 |
英文摘要 | A polymer-coated Co(3)O(4) composite was electrochemically induced to be a high-performance lithium-storage material. The structure of the composite before and after electrochemical charge/discharge cycling was determined by extended X-ray absorption fine structure spectroscopy (EXAFS) and density functional theory (DF7) calculations. It is found that polymer coating does not disturb the structure of commercial Co(3)O(4); no coordinates are recognized between Co and the polymer in the as-prepared composite. In contrast, strong coordination occurs between Co and N atoms in the discharged composite. Data fitting to the experimental EXAFS signal yields an average atomic distance of R(Co-N) = 1.91 angstrom and a Co-N coordination number of 2 for the first shell. The near, edge absorption (XANES) signal also indicates the change of oxidation state of cobalt after discharge. A two-layer geometry of the Co-polymer coordinate is optimized from DFT calculations. The simulated EXAFS signal from this structure can fit the experimental data very well. It is suggested that the strong Co-N coordination weakens the C-H bonds of the polymer during discharge and makes them electrochemically active to store lithium ions, transferring the polymer to a high performance lithium-storage material. |
语种 | 英语 |
出版者 | ECOLE POLYTECHNIQUE MONTREAL |
WOS记录号 | WOS:000290884600005 |
内容类型 | 期刊论文 |
源URL | [http://ir.iccas.ac.cn/handle/121111/72515] ![]() |
专题 | 中国科学院化学研究所 |
通讯作者 | Kong, Qingyu |
作者单位 | 1.Soc Civile Synchrotron SOLEILL, F-91192 Gif Sur Yvette, France 2.Chinese Acad Sci, Inst Phys, Lab Solid State Ion, Beijing 100190, Peoples R China 3.Beijing Univ Aeronaut & Astronaut, Sch Chem & Environm, Beijing 100191, Peoples R China 4.Chinese Acad Sci, Inst Chem, Organ Solid Lab, Beijing 100190, Peoples R China |
推荐引用方式 GB/T 7714 | Kong, Qingyu,Guo, Bingkun,Baudelet, Francois,et al. Structual Characterization of High-performance Co-polymer Lithium Storage Material by EXAFS and DFT Calculations[J]. JOURNAL OF NEW MATERIALS FOR ELECTROCHEMICAL SYSTEMS,2011,14(1):31-37. |
APA | Kong, Qingyu.,Guo, Bingkun.,Baudelet, Francois.,Zhu, Ying.,Mao, Ya.,...&Chen, Liquan.(2011).Structual Characterization of High-performance Co-polymer Lithium Storage Material by EXAFS and DFT Calculations.JOURNAL OF NEW MATERIALS FOR ELECTROCHEMICAL SYSTEMS,14(1),31-37. |
MLA | Kong, Qingyu,et al."Structual Characterization of High-performance Co-polymer Lithium Storage Material by EXAFS and DFT Calculations".JOURNAL OF NEW MATERIALS FOR ELECTROCHEMICAL SYSTEMS 14.1(2011):31-37. |
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