Sulphur Kβ emission spectra reveal protonation states of aqueous sulfuric acid

Show full item record



Permalink

http://hdl.handle.net/10138/162517

Citation

Niskanen , J , Sahle , C J , Ruotsalainen , K O , Müller , H , Kavcic , M , Zitnik , M , Bucar , K , Petric , M , Hakala , M & Huotari , S 2016 , ' Sulphur Kβ emission spectra reveal protonation states of aqueous sulfuric acid ' , Scientific Reports , vol. 6 , 21012 . https://doi.org/10.1038/srep21012

Title: Sulphur Kβ emission spectra reveal protonation states of aqueous sulfuric acid
Author: Niskanen, Johannes; Sahle, Christoph J.; Ruotsalainen, Kari O.; Müller, Harald; Kavcic, Matjaz; Zitnik, Matjaz; Bucar, Klemen; Petric, Marko; Hakala, Mikko; Huotari, Simo
Contributor: University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
Date: 2016-02-18
Language: eng
Number of pages: 8
Belongs to series: Scientific Reports
ISSN: 2045-2322
URI: http://hdl.handle.net/10138/162517
Abstract: In this paper we report an X-ray emission study of bulk aqueous sulfuric acid. Throughout the range of molarities from 1 M to 18 M the sulfur K beta emission spectra from H2SO4 (aq) depend on the molar fractions and related deprotonation of H2SO4. We compare the experimental results with results from emission spectrum calculations based on atomic structures of single molecules and structures from ab initio molecular dynamics simulations. We show that the S K beta emission spectrum is a sensitive probe of the protonation state of the acid molecules. Using non-negative matrix factorization we are able to extract the fractions of different protonation states in the spectra, and the results are in good agreement with the simulation for the higher part of the concentration range.
Subject: CORRELATED MOLECULAR CALCULATIONS
DENSITY-FUNCTIONAL THEORY
GAUSSIAN-BASIS SETS
ATMOSPHERIC PARTICLES
DYNAMICS SIMULATIONS
BISULFATE ION
GAS-PHASE
CLUSTERS
SPECTROSCOPY
WATER
114 Physical sciences
116 Chemical sciences
Rights:


Files in this item

Total number of downloads: Loading...

Files Size Format View
srep21012.pdf 605.2Kb PDF View/Open

This item appears in the following Collection(s)

Show full item record