Sulphur Kβ emission spectra reveal protonation states of aqueous sulfuric acid

Scientific Reports
Johannes NiskanenSimo Huotari

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 Kβ 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 Kβ 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.

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Aug 19, 2015·The Journal of Physical Chemistry. B·Johannes NiskanenSimo Huotari

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Citations

Jun 9, 2016·Physical Chemistry Chemical Physics : PCCP·Christoph J SahleJohannes Niskanen
Dec 24, 2016·Journal of Synchrotron Radiation·Ch J SahleA Mirone
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Johannes NiskanenEdwin Kukk
Apr 13, 2021·ACS Applied Energy Materials·Matjaž KavčičRobert Dominko
May 22, 2018·The Journal of Physical Chemistry. a·William M HoldenSingfoong Cheah

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Methods Mentioned

BETA
X-ray

Software Mentioned

CNNMF
CP2K
ERKALE
VMD

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