Phase Transformation and Lithiation Effect on Electronic Structure of LixFePO4: An In-Depth Study by Soft X-ray and Simulations

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	Phase Transformation and Lithiation Effect on Electronic Structure of LixFePO4: An In-Depth Study by Soft X-ray and Simulations
	Liu, XS ; Liu, J ; Qiao, RM ; Yu, Y ; Li, H ; Suo, LM ; Hu, YS ; Chuang, YD ; Shu, GJ ; Chou, FC ; Weng, TC ; Nordlund, D ; Sokaras, D ; Wang, YJ ; Lin, H ; Barbiellini, B ; Bansil, A ; Song, XY ; Liu, Z ; Yan, SS ; Liu, G ; Qjao, S ; Richardson, TJ ; Prendergast, D ; Hussain, Z ; de Groot, FMF ; Yang, WL
刊名	JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
	2012
卷号	134 期号:33 页码:13708
关键词	RECHARGEABLE LITHIUM BATTERIES ENERGY-LOSS SPECTROSCOPY AUGMENTED-WAVE METHOD ELECTRICAL-CONDUCTIVITY ABSORPTION-SPECTROSCOPY MISCIBILITY GAP LIFEPO4 ION VISUALIZATION LI-1-XFEPO4
ISSN号	0002-7863
通讯作者	Yang, WL (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
中文摘要	Through soft X-ray absorption spectroscopy, hard X-ray Raman scattering, and theoretical simulations, we provide the most in-depth and systematic study of the phase transformation and (de)lithiation effect on electronic structure in LixFePO4 nanoparticles and single crystals. Soft X-ray reveals directly the valence states of Fe 3d electrons in the vicinity of Fermi level, which is sensitive to the local lattice distortion, but more importantly offers detailed information on the evolution of electronic states at different electrochemical stages. The soft X-ray spectra of LixFePO4 nanoparticles evolve vividly with the (de)lithiation level. The spectra fingerprint the (de)lithiation process with rich information on Li distribution, valency, spin states, and crystal field. The high resolution spectra reveal a subtle but critical deviation from two-phase transformation in our electrochemically prepared samples. In addition, we performed both first principles calculations and multiplet simulations of the spectra and quantitatively determined the 3d valence states that are completely redistributed through (de)lithiation. This electronic reconfiguration was further verified by the polarization-dependent spectra collected on LiFePO4 single crystals, especially along the lithium diffusion direction. The evolution of the 3d states is overall consistent with the local lattice distortion and provides a fundamental picture of the (de)lithiation effects on electronic structure in the LixFePO4 system.
收录类别	SCI
资助信息	LDRD program at the Lawrence Berkeley National Laboratory; U.S. Department of Energy [DE-AC03-76SF00098, DE-FG02-07ER46352]
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/50814]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Liu, XS,Liu, J,Qiao, RM,et al. Phase Transformation and Lithiation Effect on Electronic Structure of LixFePO4: An In-Depth Study by Soft X-ray and Simulations[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2012,134(33):13708.
APA	Liu, XS.,Liu, J.,Qiao, RM.,Yu, Y.,Li, H.,...&Yang, WL.(2012).Phase Transformation and Lithiation Effect on Electronic Structure of LixFePO4: An In-Depth Study by Soft X-ray and Simulations.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,134(33),13708.
MLA	Liu, XS,et al."Phase Transformation and Lithiation Effect on Electronic Structure of LixFePO4: An In-Depth Study by Soft X-ray and Simulations".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 134.33(2012):13708.