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Water dissociation on Mn(1×1)/Ag(100)

Journal Article · · Physical Chemistry Chemical Physics. PCCP (Print)
DOI:https://doi.org/10.1039/c6cp04115a· OSTI ID:1328380
 [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)
+ Show Author Affiliations
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.
Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI ID:
1328380
Report Number(s):
BNL--112689-2016-JA; KC0403020
Journal Information:
Physical Chemistry Chemical Physics. PCCP (Print), Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Issue: 36 Vol. 18; ISSN 1463-9076; ISSN PPCPFQ
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

References (67)

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations journal October 2012
Double and quadruple zeta contracted Gaussian basis sets for hydrogen through neon journal March 1993
Pressure and temperature dependence of the elastic properties of synthetic MnO journal July 1991
Energy-adjustedab initio pseudopotentials for the second and third row transition elements journal January 1990
High-temperature thermal expansion of six metallic elements measured by dilatation method and X-ray diffraction journal February 1988
XPS study of MnO oxidation journal January 1989
Cu interactions with α-Al2O3(0001): effects of surface hydroxyl groups versus dehydroxylation by Ar-ion sputtering journal October 2000
An X-ray photoelectron diffraction structural characterization of an epitaxial MnO ultrathin film on Pt(111) journal June 2001
Epitaxial growth of MnO/Ag() films journal December 2002
Reaction of water with MgO(100) surfaces. Part I: journal September 1998
Evaluation of the mechanism of the oxy-dehydrogenation of propane over manganese oxide journal October 1998
Atmospheric input of dissolved and particulate metals to the northwestern Mediterranean journal January 1997
Surface structure effects in nanocrystal MnO2 and Ag/MnO2 catalytic oxidation of CO journal January 2006
Growth and vibrational properties of MnO thin films on Rh(111) journal October 2012
Reactivity of Perovskites with Water: Role of Hydroxylation in Wetting and Implications for Oxygen Electrocatalysis journal July 2015
Oxide Films at the Nanoscale: New Structures, New Functions, and New Materials journal November 2011
Manganese Oxide Thin Films with Fast Ion-Exchange Properties journal September 2000
Oxidation of Au by Surface OH: Nucleation and Electronic Structure of Gold on Hydroxylated MgO(001) journal July 2011
Rutile (β-)MnO 2 Surfaces and Vacancy Formation for High Electrochemical and Catalytic Performance journal January 2014
Atomistic Texture of Amorphous Manganese Oxides for Electrochemical Water Splitting Revealed by Ab Initio Calculations Combined with X-ray Spectroscopy journal August 2015
An ab Initio Periodic Study of NiO Supported at the Pd(100) Surface. Part 2:  The Nonstoichiometric Ni 3 O 4 Phase journal March 2006
An ab Initio Periodic Study of NiO Supported at the Pd(100) Surface. Part 1:  The Perfect Epitaxial Monolayer journal March 2006
Water Adsorption on a NiO(100) Surface:  A GGA+U Study journal January 2008
Autocatalytic Surface Hydroxylation of MgO(100) Terrace Sites Observed under Ambient Conditions journal June 2011
CO Adsorption on Anatase Nanocrystals: A Combined Experimental and Periodic DFT Study journal March 2011
Modified Ion Pair Interaction for Water Dimers on Supported MgO Ultrathin Films journal September 2012
Surface Thermodynamics and Kinetics of MgO(100) Terrace Site Hydroxylation journal August 2014
CO 2 Capture by TiO 2 Anatase Surfaces: A Combined DFT and FTIR Study journal October 2014
Surface Properties of ZnS Nanoparticles: A Combined DFT and Experimental Study journal October 2014
Localized Electronic States from Surface Hydroxyls and Polarons in TiO 2 (110) journal July 2009
Carbon Nanotube/Manganese Oxide Ultrathin Film Electrodes for Electrochemical Capacitors journal June 2010
NIH Image to ImageJ: 25 years of image analysis journal June 2012
Applications of ALD MnO to electrochemical water splitting journal January 2015
Water dissociation at MgO sub-monolayers on silver: a periodic model study journal January 2007
Reactivity of the non stoichiometric Ni3O4 phase supported at the Pd(100) surface: interaction with Au and other transition metal atoms journal January 2008
Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts journal January 2008
Proton transfer in adsorbed water dimers journal January 2010
Magnetoresistance in magnetic manganese oxide with intrinsic antiferromagnetic spin structure journal October 1993
Surface hydroxyl formation on vacuum-annealed TiO2(110) journal October 2001
Hybrid functionals based on a screened Coulomb potential journal May 2003
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal June 2006
Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals journal March 2011
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg journal January 1985
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal October 1970
An X-ray photoelectron spectroscopic investigation of the oxidation of manganese journal November 1984
Ab initiomolecular dynamics for liquid metals journal January 1993
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Quantitative low-energy electron diffraction analysis ofMnO(100)films grown onAg(100) journal January 2006
Tuning the surface metal work function by deposition of ultrathin oxide films: Density functional calculations journal January 2006
Density functional study of the polar MnO ( 111 ) surface journal April 2006
Oxidation energies of transition metal oxides within the GGA + U framework journal May 2006
Electronic structure ofNiO∕Ag(100)thin films fromDFT+Uand hybrid functional DFT approaches journal October 2006
Ultrathin transition-metal oxide films: Thickness dependence of the electronic structure and local geometry in MnO journal May 2007
Structural and vibrational properties of two-dimensionalMnxOylayers on Pd(100): Experiments and density functional theory calculations journal January 2009
Adsorption of metal adatoms on FeO(111) and MgO(111) monolayers: Effects of charge state of adsorbate on rumpling of supported oxide film journal September 2009
Ab initio energetics of La B O 3 ( 001 ) ( B = Mn , Fe, Co, and Ni) for solid oxide fuel cell cathodes journal December 2009
Water adsorption and dissociation on SrTiO 3 ( 001 ) revisited: A density functional theory study journal April 2010
Controlling water dissociation on an ultrathin MgO film by tuning film thickness journal August 2010
Generalized Gradient Approximation Made Simple journal October 1996
High-Temperature Elastic Properties of Polycrystalline MgO and Al2O3 journal July 1966
Elastic Constants and Acoustic Absorption Coefficients in MnO, CoO, and NiO Single Crystals at Room Temperature journal May 1972
Manganese Oxide Thin Film Preparation by Potentiostatic Electrolyses and Electrochromism journal January 2000
Study of a QCM Dimethyl Methylphosphonate Sensor Based on a ZnO-Modified Nanowire-Structured Manganese Dioxide Film journal September 2010

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