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

2014 ◽  
Vol 16 (43) ◽  
pp. 23568-23575 ◽  
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.

scholarly journals X-ray Raman spectroscopy of lithium-ion battery electrolyte solutions in a flow cell

2018 ◽  
Vol 25 (2) ◽  
pp. 537-542 ◽  
Author(s):  
Didem Ketenoglu ◽  
Georg Spiekermann ◽  
Manuel Harder ◽  
Erdinc Oz ◽  
Cevriye Koz ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Lithium Ion Battery ◽  
Propylene Carbonate ◽  
Salt Concentration ◽  
Lithium Ion ◽  
Electrolyte Solutions ◽  
Flow Cell ◽  
Scattering Method ◽  
X Ray ◽  
Battery Electrolyte

The effects of varying LiPF6salt concentration and the presence of lithium bis(oxalate)borate additive on the electronic structure of commonly used lithium-ion battery electrolyte solvents (ethylene carbonate–dimethyl carbonate and propylene carbonate) have been investigated. X-ray Raman scattering spectroscopy (a non-resonant inelastic X-ray scattering method) was utilized together with a closed-circle flow cell. Carbon and oxygenK-edges provide characteristic information on the electronic structure of the electrolyte solutions, which are sensitive to local chemistry. Higher Li+ion concentration in the solvent manifests itself as a blue-shift of both the π* feature in the carbon edge and the carbonyl π* feature in the oxygen edge. While these oxygenK-edge results agree with previous soft X-ray absorption studies on LiBF4salt concentration in propylene carbonate, carbonK-edge spectra reveal a shift in energy, which can be explained with differing ionic conductivities of the electrolyte solutions.

scholarly journals Synthesis and Molecular Properties of Partially Fluorinated DNTTs

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

scholarly journals Synthesis and Molecular Properties of Partially Fluorinated DNTTs

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

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Table-top extreme ultraviolet second harmonic generation

2021 ◽  
Vol 7 (21) ◽  
pp. eabe2265
Author(s):  
Tobias Helk ◽  
Emma Berger ◽  
Sasawat Jamnuch ◽  
Lars Hoffmann ◽  
Adeline Kabacinski ◽  
...  
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
First Principles ◽  
Extreme Ultraviolet ◽  
Second Harmonic ◽  
High Harmonic ◽  
Electronic Structure Calculations ◽  
Free Electron Lasers ◽  
X Ray ◽  
Structure Calculations

The lack of available table-top extreme ultraviolet (XUV) sources with high enough fluxes and coherence properties has limited the availability of nonlinear XUV and x-ray spectroscopies to free-electron lasers (FELs). Here, we demonstrate second harmonic generation (SHG) on a table-top XUV source by observing SHG near the Ti M2,3 edge with a high-harmonic seeded soft x-ray laser. Furthermore, this experiment represents the first SHG experiment in the XUV. First-principles electronic structure calculations suggest the surface specificity and separate the observed signal into its resonant and nonresonant contributions. The realization of XUV-SHG on a table-top source opens up more accessible opportunities for the study of element-specific dynamics in multicomponent systems where surface, interfacial, and bulk-phase asymmetries play a driving role.

Effect of Boron and Hydrogen on the Electronic Structure of Ni3Al

1993 ◽  
Vol 319 ◽  
Author(s):  
N. Kioussis ◽  
H. Watanabe ◽  
R.G. Hemker ◽  
W. Gourdin ◽  
A. Gonis ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Interstitial Region ◽  
Ordered Intermetallic ◽  
Lmto Method ◽  
Structure Calculations

AbstractUsing first-principles electronic structure calculations based on the Linear-Muffin-Tin Orbital (LMTO) method, we have investigated the effects of interstitial boron and hydrogen on the electronic structure of the L12 ordered intermetallic Ni3A1. When it occupies an octahedral interstitial site entirely coordinated by six Ni atoms, we find that boron enhances the charge distribution found in the strongly-bound “pure” Ni3AI crystal: Charge is depleted at Ni and Al sites and enhanced in interstitial region. Substitution of Al atoms for two of the Ni atoms coordinating the boron, however, reduces the interstitial charge density between certain atomic planes. In contrast to boron, hydrogen appears to deplete the interstitial charge, even when fully coordinated by Ni atoms. We suggest that these results are broadly consistent with the notion of boron as a cohesion enhancer and hydrogen as an embrittler.

Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb3AlSb3

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Rongqing Shang ◽  
An T. Nguyen ◽  
Allan He ◽  
Susan M. Kauzlarich
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Rare Earth ◽  
Electronic Structure Calculations ◽  
Structure Characterization ◽  
Charge Balance ◽  
X Ray Diffraction ◽  
Zintl Phase ◽  
X Ray ◽  
Structure Calculations

A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb–Al–Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1−)(1b – Sb2−)2(2b – Sb1−)], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6−, with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synthetic conditions, the crystal structure determined from single-crystal X-ray diffraction data, and electronic structure calculations are reported.

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