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Issue 31, 2017
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Interaction of FeO with water: anion photoelectron spectroscopy and theoretical calculations

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Abstract

The interactions of FeO with water molecules were studied by using photoelectron spectroscopy and density functional theoretical calculations. It is found that a dihydroxyl species, Fe(OH)2−/0, can be formed when FeO−/0 interacts with the first water molecule. The complexes formed via the interactions between FeO−/0 and n water molecules can be viewed as Fe(OH)2(H2O)n−1−/0, in which (n − 1)H2O molecules interact with a Fe(OH)2 core. For Fe(OH)2−/0 and Fe(OH)2(H2O), the Fe(OH)2 unit has two conformers with the two OH groups oriented differently. The vertical detachment energies (VDEs) of FeO2H2(H2O)n−1 (n = 1–4) are measured to be 1.25 ± 0.04, 1.66 ± 0.04, 2.06 ± 0.04, and 2.37 ± 0.04 eV, respectively, by experiment. It is also worth mentioning that in the FeO2H2(H2O) anion the water molecule interacts with the Fe(OH)2 core by forming a hydrogen bond with one of the OH groups, while in neutral FeO2H2(H2O), the water molecule interacts with the Fe atom of the Fe(OH)2 core via its O atom.

Graphical abstract: Interaction of FeO− with water: anion photoelectron spectroscopy and theoretical calculations

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Publication details

The article was received on 09 Jun 2017, accepted on 14 Jul 2017 and first published on 14 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP03870D
Citation: Phys. Chem. Chem. Phys., 2017,19, 21112-21118
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    Interaction of FeO with water: anion photoelectron spectroscopy and theoretical calculations

    L. Zhao, X. Xu, H. Xu, G. Feng and W. Zheng, Phys. Chem. Chem. Phys., 2017, 19, 21112
    DOI: 10.1039/C7CP03870D

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