In Situ X-ray Absorption Near-Edge Structure Calculation and Machine Learning Analysis of the Structural Evolution in Lithium-Ion Battery Cathode Materials

2021 ◽  
Author(s):  
Ji Li ◽  
Bingbao Mei ◽  
Hongzhou Liu ◽  
Xuewen Li ◽  
Songqi Gu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Cathode Materials ◽  
Structural Evolution ◽  
Lithium Ion ◽  
Structure Calculation ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption ◽  
Learning Analysis

Thermal structural stability of a multi-component olivine electrode for lithium ion batteries

CrystEngComm ◽  
2016 ◽  
Vol 18 (39) ◽  
pp. 7463-7470 ◽  
Author(s):  
Kyu-Young Park ◽  
Hyungsub Kim ◽  
Seongsu Lee ◽  
Jongsoon Kim ◽  
Jihyun Hong ◽  
...  
Keyword(s):  
High Temperature ◽  
Neutron Diffraction ◽  
Lithium Ion Batteries ◽  
Structural Stability ◽  
Cathode Materials ◽  
Structural Evolution ◽  
Lithium Ion ◽  
X Ray Diffraction ◽  
X Ray

In this paper, the structural evolution of Li(Mn1/3Fe1/3Co1/3)PO4, which is a promising multi-component olivine cathode materials, is investigated using combined in situ high-temperature X-ray diffraction and flux neutron diffraction analyses at various states of charge.

In Situ XAFS of the LixNi0.8Co0.2O2 Cathode for Lithium-Ion Batteries

1999 ◽  
Vol 590 ◽  
Author(s):  
A. J. Kropf ◽  
C. S. Johnson
Keyword(s):  
Lithium Ion ◽  
Edge Structure ◽  
X Ray ◽  
Metal Metal ◽  
Jahn Teller ◽  
A Cell ◽  
X Ray Absorption ◽  
Content Range ◽  
Li Content

ABSTRACTThe layered LiNi0.8AsCo0.2O2 system is being considered as a new cathode material for the lithium-ion battery. Compared with LiCoO2, the standard cathode formulation, it possesses improved electrochemical performance at a projected lower cost. In situ x-ray absorption fine-structure spectroscopy (XAFS) measurements were conducted on a cell cycled at a moderate rate and normal Li-ion operating voltages (3.0-4.1 V). The XAFS data collected at the Ni and Co edges approximately every 30 min. revealed details about the response of the cathode to Li insertion and extraction. These measurements on the LixNi0.8AsCo0.2O2 cathode (0.29<×<0.78) demonstrated the excellent reversibility of the cathode's short-range structure. However, the Co and Ni atoms behaved differently in response to Li insertion. This study corroborates previous work that explains the XAFS of the Ni atoms in terms of a Ni3+ Jahn-Teller ion. An analysis of the metal-metal distances suggests, contrary to a qualitative analysis of the x-ray absorption near-edge structure (XANES), that the Co3+ is oxidized to the maximum extent possible (within the Li content range of this experiment) at x = 0.47 ± 0.04, and further oxidation occurs at the Ni site.

scholarly journals High-energy resolution X-ray absorption and emission spectroscopy reveals insight into unique selectivity of La-based nanoparticles for CO2

2015 ◽  
Vol 112 (52) ◽  
pp. 15803-15808 ◽  
Author(s):  
Ofer Hirsch ◽  
Kristina O. Kvashnina ◽  
Li Luo ◽  
Martin J. Süess ◽  
Pieter Glatzel ◽  
...  
Keyword(s):  
Energy Resolution ◽  
Emission Spectroscopy ◽  
High Energy ◽  
Unit Cell ◽  
High Energy Resolution ◽  
Electron Configuration ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption

The lanthanum-based materials, due to their layered structure and f-electron configuration, are relevant for electrochemical application. Particularly, La2O2CO3 shows a prominent chemoresistive response to CO2. However, surprisingly less is known about its atomic and electronic structure and electrochemically significant sites and therefore, its structure–functions relationships have yet to be established. Here we determine the position of the different constituents within the unit cell of monoclinic La2O2CO3 and use this information to interpret in situ high-energy resolution fluorescence-detected (HERFD) X-ray absorption near-edge structure (XANES) and valence-to-core X-ray emission spectroscopy (vtc XES). Compared with La(OH)3 or previously known hexagonal La2O2CO3 structures, La in the monoclinic unit cell has a much lower number of neighboring oxygen atoms, which is manifested in the whiteline broadening in XANES spectra. Such a superior sensitivity to subtle changes is given by HERFD method, which is essential for in situ studying of the interaction with CO2. Here, we study La2O2CO3-based sensors in real operando conditions at 250 °C in the presence of oxygen and water vapors. We identify that the distribution of unoccupied La d-states and occupied O p- and La d-states changes during CO2 chemoresistive sensing of La2O2CO3. The correlation between these spectroscopic findings with electrical resistance measurements leads to a more comprehensive understanding of the selective adsorption at La site and may enable the design of new materials for CO2 electrochemical applications.

Machine Learning Powered by Principal Component Descriptors as the Key for Sorted Structural Fit of XANES

2021 ◽  
Author(s):  
Andrea Martini ◽  
Alexander A. Guda ◽  
Sergey A. Guda ◽  
Aram L. Bugaev ◽  
Olga V. Safonova ◽  
...  
Keyword(s):  
Machine Learning ◽  
Structural Analysis ◽  
Synchrotron Radiation ◽  
Free Electron Laser ◽  
Principal Component ◽  
Analytical Tool ◽  
X Ray ◽  
Radiation Sources ◽  
X Ray Absorption

Modern synchrotron radiation sources and free electron laser made X-ray absorption spectroscopy (XAS) an analytical tool for the structural analysis of materials under in situ or operando conditions. Fourier approach...

Fluorescence Extended X-Ray Absorption Fine Structure Study on Local Structures of Rare-Earth-Doped InGaGdN

2016 ◽  
Vol 1133 ◽  
pp. 429-433
Author(s):  
Siti Nooraya Mohd Tawil ◽  
Shuichi Emura ◽  
Daivasigamani Krishnamurthy ◽  
Hajime Asahi
Keyword(s):  
Fine Structure ◽  
Rare Earth ◽  
Nearest Neighbor ◽  
Structure Study ◽  
Edge Structure ◽  
X Ray ◽  
Local Structures ◽  
Absorption Fine ◽  
X Ray Absorption

Local structures around gadolinium atoms in rare-earth (RE)-doped InGaGdN thin films were studied by means of fluorescence extended X-ray absorption fine structure (EXAFS) measured at the Gd LIII-edges. The samples were doped with Gd in-situ during growth by plasma-assisted molecular beam epitaxy (PAMBE). Gd LIII-edge EXAFS signal from the GaGdN, GdN and Gd foil were also measured as reference. The X-ray absorption near edge structure (XANES) spectra around Gd LIII absorption edge of InGaGdN samples observed at room temperature indicated the enhancement of intensities with the increase of Gd composition. Further EXAFS analysis inferred that the Gd atoms in InGaN were surrounded by similar atomic shells as in the case of GaGdN with the evidence indicating majority of Gd atoms substituted into Ga sites of InGaGdN. A slight elongation of bond length for the 2nd nearest-neighbor (Gd–Ga) of sample with higher Gd concentration was also observed.

In situ XANES Study of Co2+ Ion Adsorption on Fe3O4 Nanoparticles in Supercritical Aqueous Fluids

2012 ◽  
Vol 1383 ◽  
Author(s):  
Hao Yan ◽  
Robert A. Mayanovic ◽  
Joseph Demster ◽  
Alan J. Anderson
Keyword(s):  
Angular Momentum ◽  
Density Of States ◽  
Fe3o4 Nanoparticles ◽  
Ion Adsorption ◽  
Edge Structure ◽  
X Ray ◽  
Peak Fitting ◽  
X Ray Absorption ◽  
In Situ Xanes

ABSTRACTIn situ x-ray absorption spectroscopy (XAS) measurements were made on Fe3O4 nanoparticles in supercritical aqueous fluids to 500 °C in order to study their reactivity with Co2+ aqua ions and to investigate the structural properties of the reacted nanoparticles. The analyses of the x-ray absorption near edge structure (XANES) of XAS indicate that reactivity of Fe3O4 nanoparticles with Co2+ ions is minimal to 200 °C but becomes significant in the 250–500 °C temperature range. XANES and angular momentum projected density of states (l-DOS) calculations were carried out using the FEFF8.2 code and analyses were made using multi-peak fitting to determine the origin of the features exhibited in the spectra.

A Combined Experimental and Theoretical Study of Lithiation Mechanism in ZnFe2O4 Anode Materials

MRS Advances ◽  
2018 ◽  
Vol 3 (14) ◽  
pp. 773-778 ◽  
Author(s):  
Lei Wang ◽  
Alison McCarthy ◽  
Kenneth J. Takeuchi ◽  
Esther S. Takeuchi ◽  
Amy C. Marschilok
Keyword(s):  
Early Stage ◽  
Deep Understanding ◽  
Lithium Ion ◽  
Oxidation Products ◽  
Ex Situ ◽  
Theoretical Modelling ◽  
X Ray Diffraction ◽  
X Ray ◽  
X Ray Absorption

ABSTRACTZnFe2O4 (ZFO) represents a promising anode material for lithium ion batteries, but there is still a lack of deep understanding of the fundamental reduction mechanism associated with this material. In this paper, the complete visualization of reduction/oxidation products irrespective of their crystallinity was achieved experimentally through a compilation of in situ X-ray diffraction, synchrotron based powder diffraction, and ex-situ X-ray absorption fine structure data. Complementary theoretical modelling study further shed light upon the fundamental understanding of the lithiation mechanism, especially at the early stage from ZnFe2O4 up to LixZnFe2O4 (x = 2).

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