Title: NEXAFS Spectra in Fluorescence and Transmission Mode of Organo-Sulfur Compounds with varying Sulfur Strand Length
Authors: Skudler, Konstantin, Physikalisch-Technische Bundesanstalt (PTB), Fachbereich 7.2, Röntgenmesstechnik mit Synchrotronstrahlung, ORCID: 0009-0003-3981-5709
Müller, Matthias, Physikalisch-Technische Bundesanstalt (PTB), Fachbereich 7.2, Röntgenmesstechnik mit Synchrotronstrahlung, ORCID: 0000-0003-0115-7854
Contributors: HostingInstitution: Physikalisch-Technische Bundesanstalt (PTB), ISNI: 0000 0001 2186 1887
Language:en
DOI:10.7795/720.20241009
Resource Type: Dataset / Measurement Data
Publisher: Physikalisch-Technische Bundesanstalt (PTB)
Rights: https://creativecommons.org/licenses/by/4.0/
CC-BY 4.0 International
Relationships: IsDocumentedBy: DOI https://doi.org/10.1039/D4JA00232F
IsSourceOf: DOI https://doi.org/10.1039/D3CP02285D
Dates: Available: 2024-10-09
Classifications: INSPEC A30 Atomic and molecular physics
File: Download File (application/zip) 66.15 kB (67736 Bytes)
MD5 Checksum: 82eb374b4ee25ea35f2f479e67cef663
SHA256 Checksum: 75673b38da575fd59692ca7a0a080f74b5a686a6ea3c1636b180f1c948f0ba3b
Keywords X-ray spectrometry ; X-ray spectroscopy ; near edge X-ray absorption fine structure ; X-ray absorption fine structure ; organo-sulfur ; sulfur strand length
Abstract: This dataset includes NEXAFS spectra of organo-sulfur compounds with varying sulfur strand length from 1 to 3. The NEXAFS spectra were taken in fluorescence and transmission mode. All of the spectra have been taken at the FCM beamline in the PTB laboratory at BESSY II using Si (111) crystals. All experimental setup details are described in the manuscript "Self-Absorption Correction of NEXAFS Spectra for Intermediate Sample Thicknesses applied to Organo-Sulfur Model Compounds". In this manuscript, the data have been analyzed regarding the self-absorption effect, except for the DMDS data because of a leakage of the respective cell. The data from 2022 also appear in "NEXAFS spectra of model sulfide chains: implications for sulfur networks obtained from inverse vulcanization", yet without the self-absorption correction applied. In this manuscript, the spectroscopic signature of the organo-sulfur compounds was analyzed in detail.
Table of Contents: The data files contain NEXAFS data for three different liquids (DPS = dipropyl sulfide; DPDS = dipropyl disulfide; DMTS = dimethyl trisulfide) in two different detection modes (fluorescence and transmission), varying fluorescence detection angles (60° and 90°) and different sample thicknesses:

"thick": about 3 mm; negligible transmission, saturated fluorescence self-absorption;
"intermediate": about 1 µm (molecule-dependent); detectable transmission, moderate fluorescence self-absorption.

All Spectra were taken at the Four Crystal Monochromator (FCM) beamline in PTB laboratory at BESSY II, using an energy-dispersive silicon drift detector (SDD) for the fluorescence spectra and a photodiode for the transmission spectra.

The results are sorted in the data files as follows:
"2022_NEXAFS_xxxxx.txt": intermediate and thick samples, only fluorescence measurement, fluorescence detection angle = 60°
"2024_NEXAFS_xxxxx.txt": only intermediate sample, fluorescence and transmission measurement, fluorescence detection angle = 90°
Other: We acknowledge funding by the German Research Foundation (DFG) through the Priority Programme “Polymer-based Batteries” (SPP 2248) under the projects CH 2376/2-1, MU 4632/1-1, WA 1687/12-1, MU 4632/1-2, SO 1213/17-2 and WA 1687/12-2.
Funding: Deutsche Forschungsgemeinschaft (DFG), ISNI: 0000 0001 2096 9829, Grant Title: Novel Li-S batteries with dual redox couples: design, synthesis, in operando X-ray studies and theoretical modelling, Grant Number: SPP 2248