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Title: Water dissociation on Mn(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 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 2O. Lastly, these results are discussed and contrasted with previous studies of MgO/Ag(100) which show a stark difference in behavior for water dissociation.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [1]
  1. Univ. of Delaware, Newark, DE (United States)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States)
  3. Univ. di Milano-Bicocca, Milano (Italy)
  4. Univ. di Torino and NIS-Nanostructured Interfaces and Surfaces-Centre of Excellence Center, Torino (Italy)
Publication Date:
Report Number(s):
BNL-112689-2016-JA
Journal ID: ISSN 1463-9076; PPCPFQ; KC0403020
Grant/Contract Number:
SC00112704
Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 18; Journal Issue: 36; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1328380

Arble, Chris, Tong, Xiao, Giordano, Livia, Ferrari, Anna Maria, and Newberg, John T. Water dissociation on Mn(1×1)/Ag(100). United States: N. p., Web. doi:10.1039/c6cp04115a.
Arble, Chris, Tong, Xiao, Giordano, Livia, Ferrari, Anna Maria, & Newberg, John T. Water dissociation on Mn(1×1)/Ag(100). United States. doi:10.1039/c6cp04115a.
Arble, Chris, Tong, Xiao, Giordano, Livia, Ferrari, Anna Maria, and Newberg, John T. 2016. "Water dissociation on Mn(1×1)/Ag(100)". United States. doi:10.1039/c6cp04115a. https://www.osti.gov/servlets/purl/1328380.
@article{osti_1328380,
title = {Water dissociation on Mn(1×1)/Ag(100)},
author = {Arble, Chris and Tong, Xiao and Giordano, Livia and Ferrari, Anna Maria and Newberg, John T.},
abstractNote = {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 H2O. Lastly, these results are discussed and contrasted with previous studies of MgO/Ag(100) which show a stark difference in behavior for water dissociation.},
doi = {10.1039/c6cp04115a},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 36,
volume = 18,
place = {United States},
year = {2016},
month = {8}
}

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