Water dissociation on MnO(1 × 1)/Ag(100)

In this work we utilize experimental and simulation techniques to examine the molecular level interaction of water with a MnO(1 × 1) thin film deposited onto Ag(100). The formation of MnO(1 × 1)/Ag(100) was characterized by low energy electron diffraction and scanning tunneling microscopy. Density f...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-09, Vol.18 (36), p.25355-25363
Main Authors: Arble, Chris, Tong, Xiao, Giordano, Livia, Ferrari, Anna Maria, Newberg, John T
Format: Article
Language:English
Subjects:
Hydroxylation
Magnesium oxide
Mathematical analysis
Monomers
Physical chemistry
Scanning tunneling microscopy
Surface chemistry
Water vapor
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Summary:In this work we utilize experimental and simulation techniques to examine the molecular level interaction of water with a MnO(1 × 1) thin film deposited onto Ag(100). The formation of MnO(1 × 1)/Ag(100) was characterized by low energy electron diffraction and scanning tunneling microscopy. Density functional theory (DFT) shows MnO(1 × 1) is thermodynamically more stable than MnO(2 × 1) by ∼0.4 eV per MnO. Upon exposure to 2.5 Torr water vapor at room temperature, X-ray photoemission spectroscopy results show extensive surface hydroxylation attributed to reactivity at MnO(1 1) terrace sites. DFT calculations of a water monomer on MnO(1 × 1)/Ag(100) show the dissociated form is energetically more favorable than molecular adsorption, with a hydroxylation activation barrier 0.4 eV per H 2 O. These results are discussed and contrasted with previous studies of MgO/Ag(100) which show a stark difference in behavior for water dissociation. MnO(1 × 1)/Ag(100) hydroxylation occurs at terrace sites for water monomers.
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp04115a