Water adsorption on the LaMnO 3 surface

doi:10.1063/1.4941581

Title: Water adsorption on the LaMnO ₃ surface

Authors:

Billman, Chris R. ^[1]; Wang, Yan ^[1]; Cheng, Hai-Ping ^[1]

Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA

Publication Date:: 2016-02-14

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

OSTI Identifier:: 1421156

Grant/Contract Number:: FG02-02ER45995

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 144 Journal Issue: 6; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Billman, Chris R., Wang, Yan, and Cheng, Hai-Ping. Water adsorption on the LaMnO 3 surface.  United States: N. p., 2016. 
        Web.  doi:10.1063/1.4941581.

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                    Billman, Chris R., Wang, Yan, & Cheng, Hai-Ping. Water adsorption on the LaMnO 3 surface.  United States.  doi:10.1063/1.4941581.

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                    Billman, Chris R., Wang, Yan, and Cheng, Hai-Ping. Sun .  
        "Water adsorption on the LaMnO 3 surface".  United States.  doi:10.1063/1.4941581.

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@article{osti_1421156,

  title        = {Water adsorption on the LaMnO 3 surface},

  author       = {Billman, Chris R. and Wang, Yan and Cheng, Hai-Ping},

  abstractNote = {},

  doi          = {10.1063/1.4941581},

  journal      = {Journal of Chemical Physics},

  number       = 6,

  volume       = 144,

  place        = {United States},

  year         = {2016},

  month        = {2}

}

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DOI: 10.1063/1.4941581

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Title: Water adsorption on the LaMnO 3 surface

Citation Formats

Vibrational Recognition of Hydrogen-Bonded Water Networks on a Metal Surface journal, October 2002

Simulating ice nucleation, one molecule at a time, with the ‘DFT microscope’ journal, January 2007

Projector augmented-wave method journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

The Hydrogen Bond in the Solid State journal, January 2002

Ab initio studies of cyclic water clusters (H 2 O) n , n =1–6. I. Optimal structures and vibrational spectra journal, December 1993

Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces journal, January 2009

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Catalytic destruction of chlorinated C2 compounds on a LaMnO3+δ perovskite catalyst journal, July 2001

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

A combined ToF-SIMS and XPS study for the elucidation of the role of water in the performances of a Post-Plasma Process using LaMnO 3+δ as catalyst in the total oxidation of trichloroethylene journal, November 2014

Water adsorption and the wetting of metal surfaces journal, September 2009

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Chemical accuracy for the van der Waals density functional journal, December 2009

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

What Are Batteries, Fuel Cells, and Supercapacitors? journal, October 2004

Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes † journal, October 2004

An improved analysis of the OH stretching region of the vibrational spectrum of ice Ih journal, July 1982

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals journal, August 2011

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations journal, August 1993

Oxygen Reduction Activity on Perovskite Oxide Surfaces: A Comparative First-Principles Study of LaMnO 3 , LaFeO 3 , and LaCrO 3 journal, January 2013

Ice nanoclusters at hydrophobic metal surfaces journal, June 2007

A chemical and theoretical way to look at bonding on surfaces journal, July 1988

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids journal, September 2013

Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics journal, January 2008

The stability of LaMnO3 surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst journal, January 2013

Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation journal, January 2009

Ab initiomolecular dynamics for liquid metals journal, January 1993

Water adsorption on metal surfaces: A general picture from density functional theory studies journal, May 2004

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets journal, June 2011

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries journal, June 2011

Balanced crystal orbital overlap population—a tool for analysing chemical bonds in solids journal, October 2003

The adsorption and reaction of H2O on clean and oxygen covered Ag(110) journal, October 1981

Colossal magnetoresistance journal, September 1997

Water adsorption on hydroxylated α -quartz (0001) surfaces: From monomer to flat bilayer journal, January 2006

Anion charge storage through oxygen intercalation in LaMnO3 perovskite pseudocapacitor electrodes journal, June 2014

DFT study of the adsorption of microsolvated glycine on a hydrophilic amorphous silica surface journal, January 2008

General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces journal, May 2003

Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper journal, June 2013

Title: Water adsorption on the LaMnO ₃ surface

Vibrational Recognition of Hydrogen-Bonded Water Networks on a Metal Surface
journal, October 2002

Simulating ice nucleation, one molecule at a time, with the ‘DFT microscope’
journal, January 2007

Projector augmented-wave method
journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

The Hydrogen Bond in the Solid State
journal, January 2002

Ab initio studies of cyclic water clusters (H ₂ O) _n , n =1–6. I. Optimal structures and vibrational spectra
journal, December 1993

Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces
journal, January 2009

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Catalytic destruction of chlorinated C2 compounds on a LaMnO3+δ perovskite catalyst
journal, July 2001

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

A combined ToF-SIMS and XPS study for the elucidation of the role of water in the performances of a Post-Plasma Process using LaMnO 3+δ as catalyst in the total oxidation of trichloroethylene
journal, November 2014

Water adsorption and the wetting of metal surfaces
journal, September 2009

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Chemical accuracy for the van der Waals density functional
journal, December 2009

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

What Are Batteries, Fuel Cells, and Supercapacitors?
journal, October 2004

Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes ^†
journal, October 2004

An improved analysis of the OH stretching region of the vibrational spectrum of ice Ih
journal, July 1982

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
journal, August 2011

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
journal, August 1993

Oxygen Reduction Activity on Perovskite Oxide Surfaces: A Comparative First-Principles Study of LaMnO ₃ , LaFeO ₃ , and LaCrO ₃
journal, January 2013

Ice nanoclusters at hydrophobic metal surfaces
journal, June 2007

A chemical and theoretical way to look at bonding on surfaces
journal, July 1988

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids
journal, September 2013

Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics
journal, January 2008

The stability of LaMnO3 surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst
journal, January 2013

Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation
journal, January 2009

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Water adsorption on metal surfaces: A general picture from density functional theory studies
journal, May 2004

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
journal, June 2011

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries
journal, June 2011

Balanced crystal orbital overlap population—a tool for analysing chemical bonds in solids
journal, October 2003

The adsorption and reaction of H2O on clean and oxygen covered Ag(110)
journal, October 1981

Colossal magnetoresistance
journal, September 1997

Water adsorption on hydroxylated $α$ -quartz (0001) surfaces: From monomer to flat bilayer
journal, January 2006

Anion charge storage through oxygen intercalation in LaMnO3 perovskite pseudocapacitor electrodes
journal, June 2014

DFT study of the adsorption of microsolvated glycine on a hydrophilic amorphous silica surface
journal, January 2008

General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces
journal, May 2003

Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper
journal, June 2013