Lithium insertion mechanism in CoSb3analysed by121Sb Mössbauer spectrometry, X-ray absorption spectroscopy and electronic structure calculations

ABSTRACTX-ray absorption spectroscopy (XAS) measurements were performed to thoroughly understand lithium insertion mechanism in Li1.2V3O8. The evolution of the absorption pre-edge and edge corresponding to the local environment of the vanadium in the bulk has been examined by ex-si tu XAS measurement at the vanadium K edge, during the first discharge-charge cycle. The results show a regular and reversible evolution of the pre-edge intensity, the edge position and the vanadium environment toward nearly perfect VO6 octahedra.

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Synthesis and Molecular Properties of Partially Fluorinated DNTTs

10.26434/chemrxiv.13385351 ◽

2020 ◽

Author(s):

Matthias W Tripp ◽

Daniel Bischof ◽

Maximilian Dreher ◽

Gregor Witte ◽

Ulrich Koert

Keyword(s):

Thin Films ◽

Electronic Structure ◽

Absorption Spectroscopy ◽

Electronic Structures ◽

Electronic Structure Calculations ◽

X Ray ◽

Wittig Olefination ◽

X Ray Absorption ◽

Homo Lumo ◽

Structure Calculations

1,2,3,4-Tetrafluoro-dinaphthothienothiophene (F4DNTT) and 1,2,3,4,8,9,10,11-octafluoro-dinaphthothienothiophene (F8DNTT) were synthesized via bisthiomethyl alkene intermediates which were accessible by McMurry coupling or Wittig olefination of partially fluorinated naphthalene precursors. DFT-based electronic structure calculations, X-ray absorption spectroscopy (NEXAFS) and UV/Vis measurements were used for HOMO/LUMO gap determination and to analyse the electronic structures of the partially fluorinated DNTTs. Reduced exciton binding was observed in thin films

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Synthesis and Molecular Properties of Partially Fluorinated DNTTs

10.26434/chemrxiv.13385351.v1 ◽

2020 ◽

Author(s):

Matthias W Tripp ◽

Daniel Bischof ◽

Maximilian Dreher ◽

Gregor Witte ◽

Ulrich Koert

Keyword(s):

Thin Films ◽

Electronic Structure ◽

Absorption Spectroscopy ◽

Electronic Structures ◽

Electronic Structure Calculations ◽

X Ray ◽

Wittig Olefination ◽

X Ray Absorption ◽

Homo Lumo ◽

Structure Calculations

1,2,3,4-Tetrafluoro-dinaphthothienothiophene (F4DNTT) and 1,2,3,4,8,9,10,11-octafluoro-dinaphthothienothiophene (F8DNTT) were synthesized via bisthiomethyl alkene intermediates which were accessible by McMurry coupling or Wittig olefination of partially fluorinated naphthalene precursors. DFT-based electronic structure calculations, X-ray absorption spectroscopy (NEXAFS) and UV/Vis measurements were used for HOMO/LUMO gap determination and to analyse the electronic structures of the partially fluorinated DNTTs. Reduced exciton binding was observed in thin films

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Changes in Electronic Structure upon Lithium Insertion into Fe2(SO4)3and Fe2(MoO4)3Investigated by X-ray Absorption Spectroscopy

The Journal of Physical Chemistry B ◽

10.1021/jp065802g ◽

2007 ◽

Vol 111 (6) ◽

pp. 1424-1430 ◽

Cited By ~ 26

Author(s):

Junichi Shirakawa ◽

Masanobu Nakayama ◽

Masataka Wakihara ◽

Yoshiharu Uchimoto

Keyword(s):

Electronic Structure ◽

Absorption Spectroscopy ◽

Lithium Insertion ◽

X Ray ◽

X Ray Absorption

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Using X-ray Absorption Spectroscopy to Measure Changes of Electronic Structure Accompanying Lithium Insertion into the Perovskite Type Oxides

Chemistry of Materials ◽

10.1021/cm020741u ◽

2003 ◽

Vol 15 (8) ◽

pp. 1728-1733 ◽

Cited By ~ 12

Author(s):

Masanobu Nakayama ◽

Kazuomi Imaki ◽

Wonkyung Ra ◽

Hiromasa Ikuta ◽

Yoshiharu Uchimoto ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectroscopy ◽

Lithium Insertion ◽

X Ray ◽

X Ray Absorption ◽

Perovskite Type

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X-Ray absorption spectroscopy of LiBF4 in propylene carbonate: a model lithium ion battery electrolyte

Physical Chemistry Chemical Physics ◽

10.1039/c4cp03240c ◽

2014 ◽

Vol 16 (43) ◽

pp. 23568-23575 ◽

Cited By ~ 35

Author(s):

Jacob W. Smith ◽

Royce K. Lam ◽

Alex T. Sheardy ◽

Orion Shih ◽

Anthony M. Rizzuto ◽

...

Keyword(s):

Electronic Structure ◽

Propylene Carbonate ◽

First Principles ◽

Lithium Ion ◽

Electronic Structure Calculations ◽

X Ray ◽

Battery Electrolyte ◽

X Ray Absorption ◽

Structure Calculations ◽

Insight Into

X-ray absorption spectra, interpreted using first-principles electronic structure calculations, provide insight into the solvation of the lithium ion in propylene carbonate.

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