Structual Characterization of High-performance Co-polymer Lithium Storage Material by EXAFS and DFT Calculations
文献类型：期刊论文
| 作者 | 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
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000290884600005 |
| 出版者 | ECOLE POLYTECHNIQUE MONTREAL |
| 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. |
入库方式： OAI收割
来源：化学研究所
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