X-ray absorption fine structure and neutron diffraction analyses of de-intercalation behavior in the LiCoO2 and LiNiO2 systems

Nakai, Izumi; Takahashi, Kazutoshi; Shiraishi, Youhei; Nakagome, Tatsuji; Izumi, Fujio; Ishii, Yui; Nishikawa, Fumishige; Konishi, Tokuzo

doi:10.1016/s0378-7753(97)02598-6

Cited by 90 publications

(73 citation statements)

References 7 publications

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“…[18] Results and Discussion X-ray absorption near edge structure (XANES) spectroscopy is a particularly well-suited technique for providing a deep insight into the oxidation state of the absorber atoms. The XAS spectra have been successfully used in the study of Li 1Àx CoO 2 [19][20][21] and cobalt species in lower oxidation states. [22,23] Figure 1 shows the normalized Co K-edge XANES of the as-received, ground for 180 min and heated at 850 8C, LiCoO 2 samples.…”

Section: Introductionmentioning

confidence: 99%

X‐ray Absorption Spectroscopic Study of LiCoO₂ as the Negative Electrode of Lithium‐Ion Batteries

Chadwick

Savin

Alcántara³

et al. 2006

ChemPhysChem

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Lithium cobalt oxide (LiCoO(2)) particles are modified using rotor blade grinding and re-annealing and used as the active electrode material versus lithium in the 3-0 V potential interval, in which a maximum capacity of 903 mA h g(-1) is achieved. X-ray absorption near edge structure spectra reveal the complete reduction of Co(3+) to Co metal at 0 V. Cell recharge leads to an incomplete reoxidation of cobalt. A maximum reversible capacity of 812 mA h g(-1) is obtained, although a poor capacity retention upon prolonged cycling may limit its application.

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Section: Introductionmentioning

confidence: 99%

X‐ray Absorption Spectroscopic Study of LiCoO₂ as the Negative Electrode of Lithium‐Ion Batteries

Chadwick

Savin

Alcántara³

et al. 2006

ChemPhysChem

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“…Hard X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) at the transition metal (TM) K-edge are commonly used because it enable us to perform in-situ observation of electrochemical reactions inside cathode materials. 5,6) TM Kedge mainly ascribed to the electronic transition from the TM-1s core states into the spatially delocalized 4p unoccupied states. Therefore, the TM-K XANES and EXAFS are sensitive to the changes of local atomic structures, such as inter-atomic distances and symmetries.…”

Section: Introductionmentioning

confidence: 99%

“…In this study, only the Slater determinants corresponding to (2p) 6 (3d) n and (2p) 5 (3d) n+1 configurations for describing the wavefunctions of the initial and final states, respectively. The MOs mainly composed of Fe 1s-3p and O 1s, 2s states were set to be fully occupied.…”

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confidence: 99%

Ab-Initio Multiplet Calculations of Fe-L2,3 X-ray Absorption Spectra in LiFePO4 and FePO4

Ikeno

2015

Mater. Trans.

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Soft X-ray absorption near-edge structures (XANES) at the L 2,3 -edges of transition metal has been widely used for investigating the chemical reactions during charge-discharge cycles in the cathode materials of lithium ion batteries. In order to extract the information about the electronic structures from the experimental results, however, a theoretical tool that can deal with the strong electronic correlations between 2p and 3d electrons is necessary. In this study, the ab-initio multiplet method based on the relativistic configuration interaction (CI) method has been applied to the calculations of Fe-L 2,3 XANES of LiFePO 4 and FePO 4 . Experimental XANES spectra were quantitatively reproduced by this method. The effects of local symmetries around Fe ions to the spectral shapes were also discussed.

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“…Other research has been driven by the success of the lithiated transition-metal oxides as cathodes in rechargeable lithium batteries. A number of x-ray absorption and EELS experiments have been performed to investigate charge compensation during electrochemical cycling of lithium 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19 17 and it is unclear how much charge is transferred to each transition-metal ion. It is our contention that changes in the transitionmetal valence can be measured quantitatively using the transition-metal white lines.…”

Section: Introductionmentioning

confidence: 99%

White lines andd-band occupancy for the3dtransition-metal oxides and lithium transition-metal oxides

et al. 2004

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White lines and d occupancy for the 3d transition-metal oxides and lithium transition-metal oxides Electron energy-loss spectrometry was employed to measure the white lines at the L2,3 absorption edges of the 3d transition-metal oxides and lithium transition-metal oxides. The white-line ratio (L3/L2) was found to increase between d 0 and d 5 and decrease between d 5 and d 10 , consistent with previous results for the transition metals and their oxides. The intensities of the white lines, normalized to the post-edge background, are linear for the 3d transition-metal oxides and lithium transition-metal oxides. An empirical correlation between normalized white-line intensity and 3d occupancy is established. It provides a method for measuring changes in the 3d-state occupancy. As an example, this empirical relationship is used to measure changes in the transition-metal valences of Li1−xNi0.8Co0.2O2 in the range of 0 ≤ x ≤ 0.64. In these experiments the 3d occupancy of the nickel ion decreased upon lithium deintercalation, while the cobalt valence remained constant.

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X-ray absorption fine structure and neutron diffraction analyses of de-intercalation behavior in the LiCoO2 and LiNiO2 systems

Cited by 90 publications

References 7 publications

X‐ray Absorption Spectroscopic Study of LiCoO₂ as the Negative Electrode of Lithium‐Ion Batteries

X‐ray Absorption Spectroscopic Study of LiCoO₂ as the Negative Electrode of Lithium‐Ion Batteries

<i>Ab-Initio</i> Multiplet Calculations of Fe-<i>L</i><sub>2,3</sub> X-ray Absorption Spectra in LiFePO<sub>4</sub> and FePO<sub>4</sub>

White lines andd-band occupancy for the3dtransition-metal oxides and lithium transition-metal oxides

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X-ray absorption fine structure and neutron diffraction analyses of de-intercalation behavior in the LiCoO2 and LiNiO2 systems

Cited by 90 publications

References 7 publications

X‐ray Absorption Spectroscopic Study of LiCoO2 as the Negative Electrode of Lithium‐Ion Batteries

X‐ray Absorption Spectroscopic Study of LiCoO2 as the Negative Electrode of Lithium‐Ion Batteries

<i>Ab-Initio</i> Multiplet Calculations of Fe-<i>L</i><sub>2,3</sub> X-ray Absorption Spectra in LiFePO<sub>4</sub> and FePO<sub>4</sub>

White lines andd-band occupancy for the3dtransition-metal oxides and lithium transition-metal oxides

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X‐ray Absorption Spectroscopic Study of LiCoO₂ as the Negative Electrode of Lithium‐Ion Batteries

X‐ray Absorption Spectroscopic Study of LiCoO₂ as the Negative Electrode of Lithium‐Ion Batteries