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  Interaction of Water with the CaO(001) Surface

Fujimori, Y., Zhao, X., Shao, X., Levchenko, S. V., Nilius, N., Sterrer, M., et al. (2016). Interaction of Water with the CaO(001) Surface. The Journal of Physical Chemistry C, 120(10), 5565-5576. doi:10.1021/acs.jpcc.6b00433.

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 Creators:
Fujimori, Yuichi1, Author              
Zhao, Xunhua2, Author              
Shao, Xiang1, Author              
Levchenko, Sergey V.2, Author              
Nilius, Niklas1, 3, Author              
Sterrer, Martin1, 4, Author              
Freund, Hans-Joachim1, Author              
Affiliations:
1Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              
2Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
3Institute of Physics, Carl-von-Ossietzky University, 26111 Oldenburg, Germany, ou_persistent22              
4Institute of Physics, University of Graz, Universitätsplatz 5, 8010 Graz, Austria, ou_persistent22              

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 Abstract: The interaction of water with the CaO(001) surface has been studied from ultrahigh-vacuum to submillibar water vapor pressures and at temperatures of 100 and 300 K using well-structured CaO(001)/Mo(001) thin-film model systems. Infrared reflection absorption spectroscopy (IRAS), X-ray photoelectron spectroscopy (XPS), and scanning tunneling microscopy (STM) in combination with density functional theory (DFT) calculations have been employed to reveal the correlation between the vibrational frequencies of the hydroxyl groups and the distinct hydroxylated surface phases that develop as a function of water exposure. In the low-coverage regime, water monomers, small water clusters, and one-dimensional water chains are formed on the CaO(001) surface. At increasing water coverages, water-induced structural disorder is observed, indicating partial solvation of Ca2+ ions. Partial transformation of CaO(001) into a Ca(OH)2-like phase occurs upon dosing of water at submillibar water pressure. In addition, it was found that interfacial hydroxyl groups formed on the CaO(001) surface during water exposure at temperatures as low as 100 K shift the temperatures for ice desorption and for the transition from amorphous solid water to crystalline ice by 10 K as compared to those for the nonhydroxylated MgO surface.

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 Dates: 2016-02-162016-01-142016-02-172016-03-17
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpcc.6b00433
 Degree: -

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Project name : STRUBOLI - Structure and Bonding at Oxide-Liquid Interfaces
Grant ID : 280070
Funding program : Funding Programme 7 (FP7)
Funding organization : European Commission (EC)

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Title: The Journal of Physical Chemistry C
  Abbreviation : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington DC : American Chemical Society
Pages: 12 Volume / Issue: 120 (10) Sequence Number: - Start / End Page: 5565 - 5576 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766