Investigation of N 2 adsorption on Fe 3 O 4 (001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory

doi:10.1063/1.5138941

This content will become publicly available on February 6, 2021

Title: Investigation of N ₂ adsorption on Fe ₃ O ₄ (001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory

Authors:

^[1]; Trought, Mikhail ^[2];

^[3];

^[1];

^[2]

Department of Physics, Michigan Technological University, 1400 Townsend Drive, Houghton, Michigan 49931-1295, USA
Department of Chemistry, Michigan Technological University, 1400 Townsend Drive, Houghton, Michigan 49931-1295, USA
Advanced Light Source, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720-8229, USA

Publication Date:: 2020-02-07

Sponsoring Org.:: USDOE

OSTI Identifier:: 1598066

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 5; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Degaga, Gemechis D., Trought, Mikhail, Nemsak, Slavomir, Crumlin, Ethan J., Seel, Max, Pandey, Ravindra, and Perrine, Kathryn A. Investigation of N 2 adsorption on Fe 3 O 4 (001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory.  United States: N. p., 2020. 
        Web.  doi:10.1063/1.5138941.

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                    Degaga, Gemechis D., Trought, Mikhail, Nemsak, Slavomir, Crumlin, Ethan J., Seel, Max, Pandey, Ravindra, & Perrine, Kathryn A. Investigation of N 2 adsorption on Fe 3 O 4 (001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory.  United States.  doi:10.1063/1.5138941.

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                    Degaga, Gemechis D., Trought, Mikhail, Nemsak, Slavomir, Crumlin, Ethan J., Seel, Max, Pandey, Ravindra, and Perrine, Kathryn A. Fri .  
        "Investigation of N 2 adsorption on Fe 3 O 4 (001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory".  United States.  doi:10.1063/1.5138941.

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@article{osti_1598066,

  title        = {Investigation of N 2 adsorption on Fe 3 O 4 (001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory},

  author       = {Degaga, Gemechis D. and Trought, Mikhail and Nemsak, Slavomir and Crumlin, Ethan J. and Seel, Max and Pandey, Ravindra and Perrine, Kathryn A.},

  abstractNote = {},

  doi          = {10.1063/1.5138941},

  journal      = {Journal of Chemical Physics},

  number       = 5,

  volume       = 152,

  place        = {United States},

  year         = {2020},

  month        = {2}

}

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A robust and active hybrid catalyst for facile oxygen reduction in solid oxide fuel cells

Journal Article Chen, Yu ; Chen, Yan ; Ding, Dong ; ... - Energy & Environmental Science

The sluggish oxygen reduction reaction (ORR) greatly reduces the energy efficiency of solid oxide fuel cells (SOFCs). In this work, we present our results in dramatically enhancing the ORR kinetics and durability of the state-of-the-art La _0.6Sr _0.4Co _0.2Fe _0.8O ₃ (LSCF) cathode using a hybrid catalyst coating composed of a conformal PrNi _0.5Mn _0.5O ₃ (PNM) thin film with exsoluted PrOx nanoparticles. At 750 °C, the hybrid catalyst-coated LSCF cathode shows a polarization resistance of ~0.022 Ω cm ², about 1/6 of that for a bare LSCF cathode (~0.134 Ω cm ²). Further, anode-supported cells with the hybrid catalyst-coatedmore »« less
DOI: 10.1039/c6ee03656b

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Title: Investigation of N 2 adsorption on Fe 3 O 4 (001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory

Citation Formats

Band Gap in Magnetite above Verwey Temperature Induced by Symmetry Breaking journal, November 2017

Electron spectroscopy for atoms, molecules and condensed matter - an overview journal, January 1985

On the quantitative XPS analysis of Fe2O3 and Fe1−xO oxides journal, December 2006

The effects of aluminum oxide in restructuring iron single crystal surfaces for ammonia synthesis journal, February 1987

A differentially pumped electrostatic lens system for photoemission studies in the millibar range journal, November 2002

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

The Arduous Way to the Haber-Bosch Process journal, March 2012

Curved-wave-front corrections for photoelectron scattering journal, August 1985

Comparative assessment of density functional methods for 3d transition-metal chemistry journal, June 2006

Temperature Dependence of Magnetically Active Charge Excitations in Magnetite across the Verwey Transition journal, December 2015

Molecules at Solid Surfaces: A Personal Reminiscence journal, May 2017

Why the generalized gradient approximation works and how to go beyond it journal, January 1997

Bulk-terminated or reconstructed Fe 3 O 4 (001) surface: water makes a difference journal, January 2018

Interaction of ammonia with Fe(111) and Fe(100) surfaces journal, January 1978

On the Surface Chemistry of Iron Oxides in Reactive Gas Atmospheres journal, January 2011

Practical estimation of XPS binding energies using widely available quantum chemistry software journal, October 2017

Iron single crystals as ammonia synthesis catalysts: Effect of surface structure on catalyst activity journal, March 1982

Adsorption of Formic Acid on the Fe 3 O 4 (001) Surface journal, August 2015

Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface journal, April 2018

Structure, Magnetism, and the Interaction of Water with Ti-Doped Fe 3 O 4 Surfaces journal, October 2019

The surface science of heterogeneous catalysis journal, January 1994

In-situ photoelectron spectroscopy with online activity measurement for catalysis research journal, September 2012

Photoemission Partial State Densities of Overlapping p and d States for NiO, CoO, FeO, MnO, and Cr 2 O 3 journal, February 1975

Relative intensities for multiplet and crystal-field-split transition-metal-ion photoemission spectra journal, April 1977

Ammonia synthesis over iron single-crystal catalysts: the effects of alumina and potassium journal, September 1986

X-ray photoelectron spectroscopic studies of iron oxides journal, September 1977

Comparison of a calculated and measured XANES spectrum of α-Fe2O3 journal, January 2011

Iron oxide catalysts: Fenton and Fentonlike reactions – a review journal, September 2012

Electronic structure of Fe x O journal, October 1987

Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree−Fock and Møller−Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches † journal, December 2008

Photoemission Study of Fe 3 O 4 journal, February 1986

Importance of the Metal-Oxide Interface in Catalysis: In Situ Studies of the Water-Gas Shift Reaction by Ambient-Pressure X-ray Photoelectron Spectroscopy journal, April 2013

Subsurface cation vacancy stabilization of the magnetite (001) surface journal, December 2014

Reprint of: The role of potassium in the catalytic synthesis of ammonia journal, December 2013

Ammonia-pretreatment-induced restructuring of iron single-crystal surfaces: Its effects on ammonia synthesis and on coadsorbed aluminum oxide and potassium journal, July 1989

The Haber-Bosch Process Revisited: On the Real Structure and Stability of “Ammonia Iron” under Working Conditions journal, October 2013

Oxide surfaces as environmental interfaces journal, December 2003

Photoelectron spectroscopy of surfaces under humid conditions journal, March 2010

Bulk and surface phases of iron oxides in an oxygen and water atmosphere at low pressure journal, January 2001

Neutron Diffraction Investigation of the 119°K Transition in Magnetite journal, June 1958

Chemisorption of N 2 on an Fe(100) surface journal, January 1976

Photoemission study of the valence-band electronic structure in Fe x O, Fe 3 O 4 , and α - Fe 2 O 3 single crystals journal, June 1989

Atomic structure and stability of magnetite Fe3O4(001): An X-ray view journal, November 2016

Ab initio cluster study of the interaction of fluorine and chlorine with the Si(111) surface journal, August 1983

Oxidation of Magnetite(100) to Hematite Observed by in Situ Spectroscopy and Microscopy journal, August 2014

X-ray photoelectron spectroscopy of nitrogen oxides adsorbed on iron oxides journal, December 1975

Interaction of nitrogen with iron surfaces I. Fe(100) and Fe(111) journal, July 1977

XPS study of nitrogen dioxide adsorption on metal oxide particle surfaces under different environmental conditions journal, January 2009

X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with the Fe 3 O 4 (001) Surface at Near-Ambient Conditions journal, February 2013

Density-functional exchange-energy approximation with correct asymptotic behavior journal, September 1988

Structure of the ammonia synthesis catalyst journal, May 1985

X-ray spectroscopy of energy materials under in situ/operando conditions journal, April 2015

Calculations of electron inelastic mean free paths. IX. Data for 41 elemental solids over the 50 eV to 30 keV range journal, February 2011

π -Bonded N 2 on Fe(111): The Precursor for Dissociation journal, August 1984

A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(001) journal, April 2008

Historical perspective on: The role of potassium in the catalytic synthesis of ammonia [Volume 60, Issue 3, 15 January 1979, Pages 391–394] journal, December 2013

Investigation of multiplet splitting of Fe 2p XPS spectra and bonding in iron compounds journal, January 2004

Structure determination of (Fe3O4)n+(n = 1 − 3) clusters via DFT journal, July 2016

Surface Photochemistry of Adsorbed Nitrate: The Role of Adsorbed Water in the Formation of Reduced Nitrogen Species on α-Fe 2 O 3 Particle Surfaces journal, December 2013

On the structure of the activated iron catalyst for ammonia synthesis journal, September 1994

Review on iron availability in soil: interaction of Fe minerals, plants, and microbes journal, November 2013

Investigation of solid/vapor interfaces using ambient pressure X-ray photoelectron spectroscopy journal, January 2013

Adsorptive properties of magnetite surfaces as studied by temperature-programmed desorption: Studies of O2, NO, CO2, and CO adsorption journal, October 1984

Reply to Paparazzo journal, December 2006

Iron oxide surfaces journal, March 2016

Effect of curve fitting parameters on quantitative analysis of Fe0.94O and Fe2O3 using XPS journal, June 2006

Chemistry of NO 2 on Oxide Surfaces: Formation of NO 3 on TiO 2 (110) and NO 2 ↔O Vacancy Interactions journal, October 2001

Assessing GW Approaches for Predicting Core Level Binding Energies journal, January 2018

Catalytic Synthesis of Ammonia—A “Never-Ending Story”? journal, May 2003

How a century of ammonia synthesis changed the world journal, September 2008

Soft X-ray microscopy and spectroscopy at the molecular environmental science beamline at the Advanced Light Source journal, February 2006

Confirmation of X-ray Photoelectron Spectroscopy Peak Attributions of Nanoparticulate Iron Oxides, Using Symmetric Peak Component Line Shapes journal, May 2010

Chemistry and Photochemistry of Mineral Dust Aerosol journal, May 2008

The stability of ionic crystal surfaces journal, November 1979

Molecular-orbital cluster-model study of the core-level spectrum of CO adsorbed on copper journal, March 1981

Quantum chemistry structures and properties of 134 kilo molecules journal, August 2014

Quantitative x-ray photoelectron spectroscopy: Quadrupole effects, shake-up, Shirley background, and relative sensitivity factors from a database of true x-ray photoelectron spectra journal, May 2006

Title: Investigation of N ₂ adsorption on Fe ₃ O ₄ (001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory

Band Gap in Magnetite above Verwey Temperature Induced by Symmetry Breaking
journal, November 2017

Electron spectroscopy for atoms, molecules and condensed matter - an overview
journal, January 1985

On the quantitative XPS analysis of Fe2O3 and Fe1−xO oxides
journal, December 2006

The effects of aluminum oxide in restructuring iron single crystal surfaces for ammonia synthesis
journal, February 1987

A differentially pumped electrostatic lens system for photoemission studies in the millibar range
journal, November 2002

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

The Arduous Way to the Haber-Bosch Process
journal, March 2012

Curved-wave-front corrections for photoelectron scattering
journal, August 1985

Comparative assessment of density functional methods for 3d transition-metal chemistry
journal, June 2006

Temperature Dependence of Magnetically Active Charge Excitations in Magnetite across the Verwey Transition
journal, December 2015

Molecules at Solid Surfaces: A Personal Reminiscence
journal, May 2017

Why the generalized gradient approximation works and how to go beyond it
journal, January 1997

Bulk-terminated or reconstructed Fe ₃ O ₄ (001) surface: water makes a difference
journal, January 2018

Interaction of ammonia with Fe(111) and Fe(100) surfaces
journal, January 1978

On the Surface Chemistry of Iron Oxides in Reactive Gas Atmospheres
journal, January 2011

Practical estimation of XPS binding energies using widely available quantum chemistry software
journal, October 2017

Iron single crystals as ammonia synthesis catalysts: Effect of surface structure on catalyst activity
journal, March 1982

Adsorption of Formic Acid on the Fe ₃ O ₄ (001) Surface
journal, August 2015

Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface
journal, April 2018

Structure, Magnetism, and the Interaction of Water with Ti-Doped Fe ₃ O ₄ Surfaces
journal, October 2019

The surface science of heterogeneous catalysis
journal, January 1994

In-situ photoelectron spectroscopy with online activity measurement for catalysis research
journal, September 2012

Photoemission Partial State Densities of Overlapping $p$ and $d$ States for NiO, CoO, FeO, MnO, and ${Cr}_{2}$ $O_{3}$
journal, February 1975

Relative intensities for multiplet and crystal-field-split transition-metal-ion photoemission spectra
journal, April 1977

Ammonia synthesis over iron single-crystal catalysts: the effects of alumina and potassium
journal, September 1986

X-ray photoelectron spectroscopic studies of iron oxides
journal, September 1977

Comparison of a calculated and measured XANES spectrum of α-Fe2O3
journal, January 2011

Iron oxide catalysts: Fenton and Fentonlike reactions – a review
journal, September 2012

Electronic structure of ${Fe}_{x}$ O
journal, October 1987

Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree−Fock and Møller−Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches ^†
journal, December 2008

Photoemission Study of Fe ₃ O ₄
journal, February 1986

Importance of the Metal-Oxide Interface in Catalysis: In Situ Studies of the Water-Gas Shift Reaction by Ambient-Pressure X-ray Photoelectron Spectroscopy
journal, April 2013

Subsurface cation vacancy stabilization of the magnetite (001) surface
journal, December 2014

Reprint of: The role of potassium in the catalytic synthesis of ammonia
journal, December 2013

Ammonia-pretreatment-induced restructuring of iron single-crystal surfaces: Its effects on ammonia synthesis and on coadsorbed aluminum oxide and potassium
journal, July 1989

The Haber-Bosch Process Revisited: On the Real Structure and Stability of “Ammonia Iron” under Working Conditions
journal, October 2013

Oxide surfaces as environmental interfaces
journal, December 2003

Photoelectron spectroscopy of surfaces under humid conditions
journal, March 2010

Bulk and surface phases of iron oxides in an oxygen and water atmosphere at low pressure
journal, January 2001

Neutron Diffraction Investigation of the 119°K Transition in Magnetite
journal, June 1958

Chemisorption of N ₂ on an Fe(100) surface
journal, January 1976

Photoemission study of the valence-band electronic structure in ${Fe}_{x}$ O, ${Fe}_{3}$ $O_{4}$ , and α - ${Fe}_{2}$ $O_{3}$ single crystals
journal, June 1989

Atomic structure and stability of magnetite Fe3O4(001): An X-ray view
journal, November 2016

Ab initio cluster study of the interaction of fluorine and chlorine with the Si(111) surface
journal, August 1983

Oxidation of Magnetite(100) to Hematite Observed by in Situ Spectroscopy and Microscopy
journal, August 2014

X-ray photoelectron spectroscopy of nitrogen oxides adsorbed on iron oxides
journal, December 1975

Interaction of nitrogen with iron surfaces I. Fe(100) and Fe(111)
journal, July 1977

XPS study of nitrogen dioxide adsorption on metal oxide particle surfaces under different environmental conditions
journal, January 2009

X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with the Fe ₃ O ₄ (001) Surface at Near-Ambient Conditions
journal, February 2013

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

Structure of the ammonia synthesis catalyst
journal, May 1985

X-ray spectroscopy of energy materials under in situ/operando conditions
journal, April 2015

Calculations of electron inelastic mean free paths. IX. Data for 41 elemental solids over the 50 eV to 30 keV range
journal, February 2011

$π$ -Bonded $N_{2}$ on Fe(111): The Precursor for Dissociation
journal, August 1984

A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(001)
journal, April 2008

Historical perspective on: The role of potassium in the catalytic synthesis of ammonia [Volume 60, Issue 3, 15 January 1979, Pages 391–394]
journal, December 2013

Investigation of multiplet splitting of Fe 2p XPS spectra and bonding in iron compounds
journal, January 2004

Structure determination of (Fe3O4)n+(n = 1 − 3) clusters via DFT
journal, July 2016

Surface Photochemistry of Adsorbed Nitrate: The Role of Adsorbed Water in the Formation of Reduced Nitrogen Species on α-Fe ₂ O ₃ Particle Surfaces
journal, December 2013

On the structure of the activated iron catalyst for ammonia synthesis
journal, September 1994

Review on iron availability in soil: interaction of Fe minerals, plants, and microbes
journal, November 2013

Investigation of solid/vapor interfaces using ambient pressure X-ray photoelectron spectroscopy
journal, January 2013

Adsorptive properties of magnetite surfaces as studied by temperature-programmed desorption: Studies of O2, NO, CO2, and CO adsorption
journal, October 1984

Reply to Paparazzo
journal, December 2006

Iron oxide surfaces
journal, March 2016

Effect of curve fitting parameters on quantitative analysis of Fe0.94O and Fe2O3 using XPS
journal, June 2006

Chemistry of NO ₂ on Oxide Surfaces: Formation of NO ₃ on TiO ₂ (110) and NO ₂ ↔O Vacancy Interactions
journal, October 2001

Assessing GW Approaches for Predicting Core Level Binding Energies
journal, January 2018

Catalytic Synthesis of Ammonia—A “Never-Ending Story”?
journal, May 2003

How a century of ammonia synthesis changed the world
journal, September 2008

Soft X-ray microscopy and spectroscopy at the molecular environmental science beamline at the Advanced Light Source
journal, February 2006

Confirmation of X-ray Photoelectron Spectroscopy Peak Attributions of Nanoparticulate Iron Oxides, Using Symmetric Peak Component Line Shapes
journal, May 2010

Chemistry and Photochemistry of Mineral Dust Aerosol
journal, May 2008

The stability of ionic crystal surfaces
journal, November 1979

Molecular-orbital cluster-model study of the core-level spectrum of CO adsorbed on copper
journal, March 1981

Quantum chemistry structures and properties of 134 kilo molecules
journal, August 2014

Quantitative x-ray photoelectron spectroscopy: Quadrupole effects, shake-up, Shirley background, and relative sensitivity factors from a database of true x-ray photoelectron spectra
journal, May 2006

Order-disorder phase transition on the (100) surface of magnetite
journal, December 2013

Summary Abstract: The effects of aluminum oxide on the ammonia synthesis over iron single crystals
journal, July 1987