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Title: Terrace site hydroxylation upon water dimer formation on monolayer NiO/Ag(100)

Abstract

The interaction of water vapor with monolayer NiO/Ag(100) was examined using both experimental and computational techniques. Initial film growth was characterized by scanning tunneling microscopy and low energy electron diffraction showing the formation of NiO(1×1). X-ray photoelectron spectroscopy (XPS) reveals that the initial film was mainly composed of NiO oxide with a small amount of hydroxyl groups (OH) attributed to the dissociation of background water vapor at highly reactive edge sites. Density functional theory (DFT) reveals that the adsorption of a water monomer on NiO/Ag(100) terrace sites prefers to be in the molecular rather than the dissociate state. XPS results indicate that upon exposing the oxide film to high water vapor pressures (maximum 333.3 Pa), extensive hydroxylation occurs which is attributed to water dissociation at terrace sites. DFT reveals that upon aggregation of water monomers to dimers at the oxide interface the dissociated dimer is energetically stable. The results herein are consistent with previous MgO/Ag(100) studies, further revealing that for certain metal oxides the formation of water dimers at the metal oxide-vapor interface is a key mechanism leading to extensive terrace site hydroxylation.

Authors:
 [1];  [2]; ORCiD logo [3]; ORCiD logo [1]; ORCiD logo [4]
  1. Univ. of Delaware, Newark, DE (United States). Dept. of Chemistry and Biochemistry
  2. Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
  3. Univ. di Milano-Bicocca, Milano (Italy). Dipt. di Scienza dei Materiali
  4. Univ. of Torino (Italy). Dipt. o di Chimica IFM, NIS-Nanostructured Interfaces and Surfaces-Centre
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1480970
Alternate Identifier(s):
OSTI ID: 1564526
Report Number(s):
BNL-209338-2018-JAAM
Journal ID: ISSN 0040-6090
Grant/Contract Number:  
SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
Thin Solid Films
Additional Journal Information:
Journal Volume: 660; Journal Issue: C; Journal ID: ISSN 0040-6090
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; X-ray photoelectron spectroscopy; Density functional theory; Nickel oxide; Monolayer; Water dissociation

Citation Formats

Arble, Chris, Tong, Xiao, Giordano, Livia, Newberg, John T., and Ferrari, Anna Maria. Terrace site hydroxylation upon water dimer formation on monolayer NiO/Ag(100). United States: N. p., 2018. Web. doi:10.1016/j.tsf.2018.06.033.
Arble, Chris, Tong, Xiao, Giordano, Livia, Newberg, John T., & Ferrari, Anna Maria. Terrace site hydroxylation upon water dimer formation on monolayer NiO/Ag(100). United States. doi:10.1016/j.tsf.2018.06.033.
Arble, Chris, Tong, Xiao, Giordano, Livia, Newberg, John T., and Ferrari, Anna Maria. Mon . "Terrace site hydroxylation upon water dimer formation on monolayer NiO/Ag(100)". United States. doi:10.1016/j.tsf.2018.06.033. https://www.osti.gov/servlets/purl/1480970.
@article{osti_1480970,
title = {Terrace site hydroxylation upon water dimer formation on monolayer NiO/Ag(100)},
author = {Arble, Chris and Tong, Xiao and Giordano, Livia and Newberg, John T. and Ferrari, Anna Maria},
abstractNote = {The interaction of water vapor with monolayer NiO/Ag(100) was examined using both experimental and computational techniques. Initial film growth was characterized by scanning tunneling microscopy and low energy electron diffraction showing the formation of NiO(1×1). X-ray photoelectron spectroscopy (XPS) reveals that the initial film was mainly composed of NiO oxide with a small amount of hydroxyl groups (OH) attributed to the dissociation of background water vapor at highly reactive edge sites. Density functional theory (DFT) reveals that the adsorption of a water monomer on NiO/Ag(100) terrace sites prefers to be in the molecular rather than the dissociate state. XPS results indicate that upon exposing the oxide film to high water vapor pressures (maximum 333.3 Pa), extensive hydroxylation occurs which is attributed to water dissociation at terrace sites. DFT reveals that upon aggregation of water monomers to dimers at the oxide interface the dissociated dimer is energetically stable. The results herein are consistent with previous MgO/Ag(100) studies, further revealing that for certain metal oxides the formation of water dimers at the metal oxide-vapor interface is a key mechanism leading to extensive terrace site hydroxylation.},
doi = {10.1016/j.tsf.2018.06.033},
journal = {Thin Solid Films},
number = C,
volume = 660,
place = {United States},
year = {2018},
month = {6}
}

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