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  Electronic Structures of Formic Acid (HCOOH) and Formate (HCOO⁻) in Aqueous Solutions

Brown, M. A., Vila, F., Sterrer, M., Thürmer, S., Winter, B., Ammann, M., et al. (2012). Electronic Structures of Formic Acid (HCOOH) and Formate (HCOO⁻) in Aqueous Solutions. The Journal of Physical Chemistry Letters, 3(13), 1754-1759. doi:10.1021/jz300510r.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0010-235C-3 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0010-235D-1
Genre: Journal Article

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 Creators:
Brown, Matthew A.1, Author
Vila, Fernando2, Author
Sterrer, Martin3, Author              
Thürmer, Stephan4, Author
Winter, Bernd4, Author
Ammann, Markus5, Author
Rehr, John J.2, Author
van Bokhoven, Jeroen A.1, 6, Author
Affiliations:
1Institute for Chemical and Bioengineering, ETH Zürich, CH-8093 Zürich, Switzerland, ou_persistent22              
2Department of Physics, University of Washington, Seattle, Washington, 98195, United States, ou_persistent22              
3Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              
4Helmholtz-Zentrum Berlin für Materialien und Energie and BESSY, D-12489 Berlin, Germany, ou_persistent22              
5Laboratory for Radiochemistry and Environmental Chemistry, Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland, ou_persistent22              
6Swiss Light Source, Paul Scherrer Institute,, CH-5232 Villigen PSI, Switzerland, ou_persistent22              

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Free keywords: complementary experimental probes; solute; liquid−vapor interface; in situ; XPS; XAS; PEY XAS; DFT; carboxylic acid
 Abstract: The electronic structures of formic acid (HCOOH) and formate (HCOO⁻) have been determined in aqueous solutions over a pH range of 1.88–8.87 using a combination of X-ray photoelectron spectroscopy (XPS), partial electron-yield X-ray absorption spectroscopy (PEY XAS), and density functional theory (DFT). The carbon 1s XPS measurements reveal a binding energy shift of −1.3 eV for deprotonated HCOO⁻ compared with neutral HCOOH. Such distinction between neutral HCOOH and deprotonated HCOO⁻ cannot be made based solely on the respective carbon K-edge PEY XA spectra. Independent of pH, the C1s → π* state excitations occur at 288.0 eV and may lead to the incorrect conclusion that the energy levels of the π* state are the same for both species. The DFT calculations are consistent with the experimental observations and show a shift to higher energy for both the occupied C1s (lower binding energy) and unoccupied π* orbitals of deprotonated HCOO⁻ compared to neutral HCOOH in aqueous solutions.

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Language(s): eng - English
 Dates: 2012-04-252012-06-182012-06-212012-07-05
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jz300510r
 Degree: -

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Title: The Journal of Physical Chemistry Letters
  Abbreviation : JPCLett
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 3 (13) Sequence Number: - Start / End Page: 1754 - 1759 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185