Structual Characterization of High-performance Co-polymer Lithium Storage Material by EXAFS and DFT Calculations

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	Structual Characterization of High-performance Co-polymer Lithium Storage Material by EXAFS and DFT Calculations
	Kong, Qingyu 1; Guo, Bingkun 2; Baudelet, Francois 1; Zhu, Ying 3; Mao, Ya 2; Wang, Zhaoxiang 2; Wan, Meixiang 4; Chen, Liquan 2
刊名	JOURNAL OF NEW MATERIALS FOR ELECTROCHEMICAL SYSTEMS
	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.