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Open AccessJournal ArticleDOI

Characterization of Li-S Batteries Using Laboratory Sulfur X-ray Emission Spectroscopy.

TLDR
In this article, MeV proton-induced X-ray emission (XES) measurements were performed in ex situ mode on laboratory-synthesized sulfur standards and precycled battery cathodes.
Abstract
Application of laboratory-based X-ray analytical techniques that are capable of a reliable characterization of the chemical state of sulfur within bulk battery cathode in parallel with electrochemical characterization is essential for further development of lithium-sulfur batteries. In this work, MeV proton-induced X-ray emission (XES) sulfur measurements were performed in ex situ mode on laboratory-synthesized sulfur standards and precycled battery cathodes. The average sulfur charge was determined from the energy shift of the Kα emission line and from the spectral shape of the Kβ emission spectrum. Finally, operando Kα XES measurements were performed to monitor reduction of sulfur within battery cathode during discharge. The experimental approach presented here provides an important step toward more routine laboratory analysis of sulfur-based battery systems and also other sulfur-neighboring low-Z bulk materials with emission energies in the tender X-ray range.

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Operando Radiography and Multimodal Analysis of Lithium–Sulfur Pouch Cells—Electrolyte Dependent Morphology Evolution at the Cathode

TL;DR: In this article , a multimodal operando investigation of Li/S batteries on a pouch cell level is presented, which provides an inside view of material transformations during battery cycling, using X-ray radiography, electrochemical impedance spectroscopy, and spatially resolved temperature monitoring.
Journal ArticleDOI

Sulfur valence-to-core X-ray emission spectroscopy study of lithium sulfur batteries

TL;DR: In this article, the authors used the valence-to-core (VtC) Kβ sulfur X-ray emission spectroscopy (XES) to perform quantitative analysis of different sulfur compounds produced in a lithium sulfur (Li-S) battery during discharge.
Journal ArticleDOI

Modeling Nonresonant X-ray Emission of Second- and Third-Period Elements without Core-Hole Reference States and Empirical Parameters.

TL;DR: In this article , a scalar relativistic (sr) generalized Kohn-Sham semi-canonical projected random phase approximation (GKS-spRPA) method was proposed to estimate X-ray emission (XE) energies and oscillator strengths.
Journal ArticleDOI

Characterization of Electrochemical Processes in Metal–Organic Batteries by X-ray Raman Spectroscopy

TL;DR: In this article , the authors used X-ray Raman spectroscopy (XRS) to identify and quantify the amount of carbonyl bonds in a cathode sample, in order to track the redox reaction inside metal-organic batteries during charge/discharge cycle.
References
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Journal ArticleDOI

Density-functional exchange-energy approximation with correct asymptotic behavior.

TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Journal ArticleDOI

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.

TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.
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A highly ordered nanostructured carbon–sulphur cathode for lithium–sulphur batteries

TL;DR: In this paper, the authors report the feasibility to approach such capacities by creating highly ordered interwoven composites, where conductive mesoporous carbon framework precisely constrains sulphur nanofiller growth within its channels and generates essential electrical contact to the insulating sulphur.
Journal ArticleDOI

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

TL;DR: In this paper, Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations for boron-neon atoms through neon and xenon.
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