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XAS and XES studies of carbonate and bicarbonate ions in aqueous solutions

Nishida, Naohiro ; Horikawa, Yuka ; Tokushima, Takashi LU and Takahashi, Osamu (2017) In Journal of Electron Spectroscopy and Related Phenomena 220. p.96-100
Abstract

We perform theoretical calculations to reproduce the site-selective X-ray emission spectroscopy (XES) spectrum for carbonate and bicarbonate ions in aqueous solution at the oxygen K-edge. We perform structure sampling, and using an ab initio molecular dynamics simulation, we reproduce the solute-solvent model. Relative XES peak intensities with core-hole excited state molecular dynamics simulations are calculated using density functional theory. A comparison of several models shows that a cluster model with surrounding water can describe the experimental XES spectra, and these calculations provide electronic and molecular structure information in an aqueous solution.

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author
; ; and
publishing date
type
Contribution to journal
publication status
published
keywords
Carbonate ion, DFT, pH, Soft X-ray absorption spectroscopy, Soft X-ray emission spectroscopy
in
Journal of Electron Spectroscopy and Related Phenomena
volume
220
pages
5 pages
publisher
Elsevier
external identifiers
  • scopus:85009260163
ISSN
0368-2048
DOI
10.1016/j.elspec.2016.12.006
language
English
LU publication?
no
id
5f430d67-db7b-4c8b-ba2a-f20a512bd86d
date added to LUP
2020-05-08 15:05:54
date last changed
2022-04-18 22:33:06
@article{5f430d67-db7b-4c8b-ba2a-f20a512bd86d,
  abstract     = {{<p>We perform theoretical calculations to reproduce the site-selective X-ray emission spectroscopy (XES) spectrum for carbonate and bicarbonate ions in aqueous solution at the oxygen K-edge. We perform structure sampling, and using an ab initio molecular dynamics simulation, we reproduce the solute-solvent model. Relative XES peak intensities with core-hole excited state molecular dynamics simulations are calculated using density functional theory. A comparison of several models shows that a cluster model with surrounding water can describe the experimental XES spectra, and these calculations provide electronic and molecular structure information in an aqueous solution.</p>}},
  author       = {{Nishida, Naohiro and Horikawa, Yuka and Tokushima, Takashi and Takahashi, Osamu}},
  issn         = {{0368-2048}},
  keywords     = {{Carbonate ion; DFT; pH; Soft X-ray absorption spectroscopy; Soft X-ray emission spectroscopy}},
  language     = {{eng}},
  month        = {{10}},
  pages        = {{96--100}},
  publisher    = {{Elsevier}},
  series       = {{Journal of Electron Spectroscopy and Related Phenomena}},
  title        = {{XAS and XES studies of carbonate and bicarbonate ions in aqueous solutions}},
  url          = {{http://dx.doi.org/10.1016/j.elspec.2016.12.006}},
  doi          = {{10.1016/j.elspec.2016.12.006}},
  volume       = {{220}},
  year         = {{2017}},
}