Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111)

Alducin, Maite; Camillone, Nicholas; Hong, Sung-Young; Juaristi, J. Iñaki

doi:10.1103/PhysRevLett.123.246802

Title: Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111)

Abstract

Femtosecond laser induced desorption of CO from a CO-covered Pd(111) surface is explored with ab initio molecular dynamics with electronic friction that incorporates effects due to the excited electronic and phononic systems, as well as out-of-phase coadsorbate interactions. Our simulations reflect evidence of an important electron-phonon synergy in promoting CO desorption that has largely been neglected in other similar systems. At the saturated coverage of 0.75 ML, effects due to CO-CO interadsorbate energy exchange are also important. Our dynamics simulations, in concert with site-specific desorption energy calculations, enable us to understand the large coverage dependence of the desorption yields observed in experiments.

Authors:

Alducin, Maite ^[1]; Camillone, Nicholas ^[2]; Hong, Sung-Young ^[2];

^[3]

Ikerbasque – Basque Foundation for Science, Donostia-San Sebastián (Spain). Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU); Donostia International Physics Center (DIPC) (Spain)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Univ. of the Basque Country, Donostia (Spain). Departamento de Física de Materiales, Facultad de Químicas (UPV/EHU); Ikerbasque – Basque Foundation for Science, Donostia-San Sebastián (Spain). Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU); Donostia International Physics Center (DIPC) (Spain)

Publication Date:: Tue Dec 10 00:00:00 EST 2019

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

OSTI Identifier:: 1581956

Report Number(s):: BNL-213502-2020-JAAM
Journal ID: ISSN 0031-9007; PRLTAO; TRN: US2100806

Grant/Contract Number:: SC0012704

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 123; Journal Issue: 24; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats


                    Alducin, Maite, Camillone, Nicholas, Hong, Sung-Young, and Juaristi, J. Iñaki. Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111).  United States: N. p., 2019. 
Web.  doi:10.1103/PhysRevLett.123.246802.

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                    Alducin, Maite, Camillone, Nicholas, Hong, Sung-Young, & Juaristi, J. Iñaki. Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111).  United States.  https://doi.org/10.1103/PhysRevLett.123.246802

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                    Alducin, Maite, Camillone, Nicholas, Hong, Sung-Young, and Juaristi, J. Iñaki. Tue .  
"Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111)".  United States.  https://doi.org/10.1103/PhysRevLett.123.246802.  https://www.osti.gov/servlets/purl/1581956.

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@article{osti_1581956,

  title        = {Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111)},

  author       = {Alducin, Maite and Camillone, Nicholas and Hong, Sung-Young and Juaristi, J. Iñaki},

  abstractNote = {Femtosecond laser induced desorption of CO from a CO-covered Pd(111) surface is explored with ab initio molecular dynamics with electronic friction that incorporates effects due to the excited electronic and phononic systems, as well as out-of-phase coadsorbate interactions. Our simulations reflect evidence of an important electron-phonon synergy in promoting CO desorption that has largely been neglected in other similar systems. At the saturated coverage of 0.75 ML, effects due to CO-CO interadsorbate energy exchange are also important. Our dynamics simulations, in concert with site-specific desorption energy calculations, enable us to understand the large coverage dependence of the desorption yields observed in experiments.},

  doi          = {10.1103/PhysRevLett.123.246802},

  journal      = {Physical Review Letters},

  number       = 24,

  volume       = 123,

  place        = {United States},

  year         = {Tue Dec 10 00:00:00 EST 2019},

  month        = {Tue Dec 10 00:00:00 EST 2019}

}

Copy to clipboard

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Works referencing / citing this record:

Vibrational response and motion of carbon monoxide on Cu(100) driven by femtosecond laser pulses: Molecular dynamics with electronic friction
journal, December 2019

Scholz, Robert; Lindner, Steven; Lončarić, Ivor
Physical Review B, Vol. 100, Issue 24
DOI: 10.1103/physrevb.100.245431

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Chemisorption of high coverages of atomic oxygen on the Pt(111), Pd(111), and Au(111) surfaces

Journal Article Parker, D H ; Koel, B E - Journal of Vacuum Science and Technology, A (Vacuum, Surfaces and Films); (USA)

Studies of the interaction of oxygen with some transition metal surfaces are limited by activation barriers to adsorption and reaction of O{sub 2}. These barriers can be surmounted by using oxidants more powerful than O{sub 2} to chemisorb oxygen on these surfaces under ultrahigh vacuum (UHV) conditions, but at high effective'' pressures of O{sub 2}. We report here on the use of very reactive molecules, such as nitrogen dioxide (NO{sub 2}) and ozone (O{sub 3}) to study the interaction of high concentrations of oxygen atoms on the Pt(111), Pd(111), and Au(111) single crystal surfaces. Chemisorbed oxygen adatom coverages of {Theta}{submore »« less
https://doi.org/10.1116/1.576675
Adsorption-state-dependent subpicosecond photoinduced desorption dynamics

Journal Article Szymanski, Paul ; Harris, Alex L ; Camillone, Nicholas III - Journal of Chemical Physics

Femtosecond laser excitation has been used to initiate desorption of molecular oxygen from the (111) surface of Pd and to study the adsorption-state dependence of the substrate-adsorbate coupling. The relative populations of the two chemical states, peroxo (O{sub 2}{sup 2-}) and superoxo (O{sub 2}{sup -}), were varied by changing the total coverage. Two-pulse correlation measurements exhibit a dominant 400 fs response and a slower 10 ps decay that are relatively independent of the initial O{sub 2} coverage. In contrast, the photodesorption yield and the nonlinearity of the fluence dependence show a systematic coverage dependence. The coverage-independent subpicosecond response indicates thatmore »« less
https://doi.org/10.1063/1.2735594

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Title: Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111)

Abstract

Citation Formats

Dissipative dynamics within the electronic friction approach: the femtosecond laser desorption of H2/D2 from Ru(0001) journal, January 2011

Generalized Gradient Approximation Made Simple journal, October 1996

Femtosecond Desorption Dynamics Probed by Time-Resolved Velocity Measurements journal, July 1995

Simulations of the femtosecond laser-induced desorption of CO from Cu(100) at 0.5 ML coverage journal, April 1996

Disentangling Multidimensional Nonequilibrium Dynamics of Adsorbates: CO Desorption from Cu(100) journal, October 2016

Dynamics of nonthermal reactions: femtosecond surface chemistry journal, January 1993

Adsorbate Specificity in Hot Electron Driven Photochemistry on Catalytic Metal Surfaces journal, November 2014

Projector augmented-wave method journal, December 1994

Ultrafast Transient Dynamics of Adsorbates on Surfaces Deciphered: The Case of CO on Cu(100) journal, January 2019

Electronic Excitation and Dynamic Promotion of a Surface Reaction journal, November 2003

Desorption induced by multiple electronic transitions journal, June 1992

Role of multiple scattering within inverse-photoemission studies of unoccupied molecular adsorbate levels journal, October 1984

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

CO adsorption on Pd(111): the effects of temperature and pressure journal, August 1992

Desorption of CO from Ru(001) induced by near-infrared femtosecond laser pulses journal, June 2000

Femtosecond laser induced desorption of H 2 , D 2 , and HD from Ru(0001): Dynamical promotion and suppression studied with ab initio molecular dynamics with electronic friction journal, March 2017

Adlayer structure dependent ultrafast desorption dynamics in carbon monoxide adsorbed on Pd (111) journal, July 2016

Adsorption-state-dependent subpicosecond photoinduced desorption dynamics journal, June 2007

Dependence of stretching frequency on surface coverage and adsorbate–adsorbate interactions: a density-functional theory approach of CO on Pd (111) journal, April 1999

Femtochemistry at Metal Surfaces: Nonadiabatic Reaction Dynamics journal, October 2006

Non-adiabatic effects in elementary reaction processes at metal surfaces journal, December 2017

High-precision sampling for Brillouin-zone integration in metals journal, August 1989

Phonon- Versus Electron-Mediated Desorption and Oxidation of CO on Ru(0001) journal, August 1999

Femtosecond laser pulse induced desorption: A molecular dynamics simulation journal, September 2016

A unified formulation of the constant temperature molecular dynamics methods journal, July 1984

Stochastic approach to laser-induced ultrafast dynamics: the desorption of H2/D2 from Ru(0001) journal, January 2010

Density functional calculation of stopping power of an electron gas for slow ions journal, March 1981

Bonded-atom fragments for describing molecular charge densities journal, January 1977

Femtosecond-Laser Desorption of H 2 (D 2 ) from Ru(0001): Quantum and Classical Approaches journal, April 2009

Desorption of polyatomic molecules from the Pt(111) surface by femtosecond laser radiation journal, November 2001

CO adsorption on Pd(111): a high-resolution core level photoemission and electron energy loss spectroscopy study journal, December 2000

Vibrational lifetimes of hydrogen on lead films: An ab initio molecular dynamics with electronic friction (AIMDEF) study journal, December 2014

Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle journal, January 2010

Comment on “Ultrafast Laser Excitation of C O / P t ( 111 ) Probed by Sum Frequency Generation: Coverage Dependent Desorption Efficiency” journal, December 2004

Initial state effects in the inverse photoemission spectrum of CO/Pd(111) journal, January 1988

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

Vibrational dynamics of adsorbed molecules under conditions of photodesorption: Pump-probe SFG spectra of CO/Pt(111) journal, September 2004

Femtosecond-laser induced dynamics of CO on Ru(0001): Deep insights from a hot-electron friction model including surface motion journal, October 2016

Temperature-dependent electron-mediated coupling in subpicosecond photoinduced desorption journal, August 2007

Special points for Brillouin-zone integrations journal, June 1976

Leed intensity analysis of the surface structures of Pd(111) and of CO adsorbed on Pd(111) in a (√3 × √3)R30° arrangement journal, September 1987

Surface electron density models for accurate ab initio molecular dynamics with electronic friction journal, June 2016

CO Stretch Vibration Lives Long on Au(111) journal, February 2019

Ultra-fast dynamics of electron thermalization, cooling and transport effects in Ru(001) journal, January 2004

Origin of site preference of CO and NO adsorption on Pd(111) at different coverages: A density functional theory study journal, January 2013

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

A photoelectron diffraction study of ordered structures in the chemisorption system Pd{111}-CO journal, May 1998

Inverse-photoemission studies of adsorbed diatomic molecules journal, June 1987

Simulations of femtosecond laser-induced desorption of CO from Cu(100) journal, January 1994

Electronic Friction Dominates Hydrogen Hot-Atom Relaxation on Pd(100) journal, March 2014

Van der Waals Density Functional for General Geometries journal, June 2004

Energy loss and surface temperature effects in ab initio molecular dynamics simulations: N adsorption on Ag(111) as a case study journal, August 2017

Canonical dynamics: Equilibrium phase-space distributions journal, March 1985

Electron thermalization in gold journal, November 1992

Reversible work transition state theory: application to dissociative adsorption of hydrogen journal, February 1995

Self-consistent screening of a proton in jellium journal, September 1977

Ordered structures of CO on Pd(111) studied by STM journal, June 2002

Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxation journal, September 2016

Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation journal, July 2015

Femtosecond time-resolved measurement of desorption journal, June 1991

Electron-hole pair effects in methane dissociative chemisorption on Ni(111) journal, July 2016

The role of the 2π level in CO chemisorption on metal surfaces journal, October 1986

Quantum Dynamical Approach to Ultrafast Molecular Desorption from Surfaces journal, October 2006

Anomalous Behavior of the Lattice Vibrations and the Electronic Specific Heat of Palladium journal, April 1968

Quantum Dynamical Approach to Ultrafast Molecular Desorption from Surfaces journal, December 2006

The role of the 2π level in CO chemisorption on metal surfaces journal, October 1986

Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries journal, May 2021

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

High-resolution X-ray luminescence extension imaging journal, February 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Computational exploration of copper catalyzed vinylogous aerobic oxidation of unsaturated compounds journal, January 2021

LEED intensity analysis of the surface structures of Pd(111) and of CO adsorbed on Pd(111) in a (√3×√3)R30° arrangement journal, September 1987

Femtosecond laser driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag(110) text, January 2015

Ultrafast Transient Dynamics of Adsorbates on Surfaces Deciphered: The Case of CO on Cu(100) text, January 2018

Reversible Work Transiton State Theory: Application to Dissociative Adsorption of Hydrogen text, January 1994

Vibrational response and motion of carbon monoxide on Cu(100) driven by femtosecond laser pulses: Molecular dynamics with electronic friction journal, December 2019

Dissipative dynamics within the electronic friction approach: the femtosecond laser desorption of H2/D2 from Ru(0001)
journal, January 2011

Generalized Gradient Approximation Made Simple
journal, October 1996

Femtosecond Desorption Dynamics Probed by Time-Resolved Velocity Measurements
journal, July 1995

Simulations of the femtosecond laser-induced desorption of CO from Cu(100) at 0.5 ML coverage
journal, April 1996

Disentangling Multidimensional Nonequilibrium Dynamics of Adsorbates: CO Desorption from Cu(100)
journal, October 2016

Dynamics of nonthermal reactions: femtosecond surface chemistry
journal, January 1993

Adsorbate Specificity in Hot Electron Driven Photochemistry on Catalytic Metal Surfaces
journal, November 2014

Projector augmented-wave method
journal, December 1994

Ultrafast Transient Dynamics of Adsorbates on Surfaces Deciphered: The Case of CO on Cu(100)
journal, January 2019

Electronic Excitation and Dynamic Promotion of a Surface Reaction
journal, November 2003

Desorption induced by multiple electronic transitions
journal, June 1992

Role of multiple scattering within inverse-photoemission studies of unoccupied molecular adsorbate levels
journal, October 1984

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

CO adsorption on Pd(111): the effects of temperature and pressure
journal, August 1992

Desorption of CO from Ru(001) induced by near-infrared femtosecond laser pulses
journal, June 2000

Femtosecond laser induced desorption of H 2 , D 2 , and HD from Ru(0001): Dynamical promotion and suppression studied with ab initio molecular dynamics with electronic friction
journal, March 2017

Adlayer structure dependent ultrafast desorption dynamics in carbon monoxide adsorbed on Pd (111)
journal, July 2016

Adsorption-state-dependent subpicosecond photoinduced desorption dynamics
journal, June 2007

Dependence of stretching frequency on surface coverage and adsorbate–adsorbate interactions: a density-functional theory approach of CO on Pd (111)
journal, April 1999

Femtochemistry at Metal Surfaces: Nonadiabatic Reaction Dynamics
journal, October 2006

Non-adiabatic effects in elementary reaction processes at metal surfaces
journal, December 2017

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

Phonon- Versus Electron-Mediated Desorption and Oxidation of CO on Ru(0001)
journal, August 1999

Femtosecond laser pulse induced desorption: A molecular dynamics simulation
journal, September 2016

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

Stochastic approach to laser-induced ultrafast dynamics: the desorption of H2/D2 from Ru(0001)
journal, January 2010

Density functional calculation of stopping power of an electron gas for slow ions
journal, March 1981

Bonded-atom fragments for describing molecular charge densities
journal, January 1977

Femtosecond-Laser Desorption of H 2 (D 2 ) from Ru(0001): Quantum and Classical Approaches
journal, April 2009

Desorption of polyatomic molecules from the Pt(111) surface by femtosecond laser radiation
journal, November 2001

CO adsorption on Pd(111): a high-resolution core level photoemission and electron energy loss spectroscopy study
journal, December 2000

Vibrational lifetimes of hydrogen on lead films: An ab initio molecular dynamics with electronic friction (AIMDEF) study
journal, December 2014

Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle
journal, January 2010

Comment on “Ultrafast Laser Excitation of $C O / P t (111)$ Probed by Sum Frequency Generation: Coverage Dependent Desorption Efficiency”
journal, December 2004

Initial state effects in the inverse photoemission spectrum of CO/Pd(111)
journal, January 1988

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

Vibrational dynamics of adsorbed molecules under conditions of photodesorption: Pump-probe SFG spectra of CO/Pt(111)
journal, September 2004

Femtosecond-laser induced dynamics of CO on Ru(0001): Deep insights from a hot-electron friction model including surface motion
journal, October 2016

Temperature-dependent electron-mediated coupling in subpicosecond photoinduced desorption
journal, August 2007

Special points for Brillouin-zone integrations
journal, June 1976

Leed intensity analysis of the surface structures of Pd(111) and of CO adsorbed on Pd(111) in a (√3 × √3)R30° arrangement
journal, September 1987

Surface electron density models for accurate ab initio molecular dynamics with electronic friction
journal, June 2016

CO Stretch Vibration Lives Long on Au(111)
journal, February 2019

Ultra-fast dynamics of electron thermalization, cooling and transport effects in Ru(001)
journal, January 2004

Origin of site preference of CO and NO adsorption on Pd(111) at different coverages: A density functional theory study
journal, January 2013

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

A photoelectron diffraction study of ordered structures in the chemisorption system Pd{111}-CO
journal, May 1998

Inverse-photoemission studies of adsorbed diatomic molecules
journal, June 1987

Simulations of femtosecond laser-induced desorption of CO from Cu(100)
journal, January 1994

Electronic Friction Dominates Hydrogen Hot-Atom Relaxation on Pd(100)
journal, March 2014

Van der Waals Density Functional for General Geometries
journal, June 2004

Energy loss and surface temperature effects in ab initio molecular dynamics simulations: N adsorption on Ag(111) as a case study
journal, August 2017

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Electron thermalization in gold
journal, November 1992

Reversible work transition state theory: application to dissociative adsorption of hydrogen
journal, February 1995

Self-consistent screening of a proton in jellium
journal, September 1977

Ordered structures of CO on Pd(111) studied by STM
journal, June 2002

Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxation
journal, September 2016

Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation
journal, July 2015

Femtosecond time-resolved measurement of desorption
journal, June 1991

Electron-hole pair effects in methane dissociative chemisorption on Ni(111)
journal, July 2016

The role of the 2π level in CO chemisorption on metal surfaces
journal, October 1986

Quantum Dynamical Approach to Ultrafast Molecular Desorption from Surfaces
journal, October 2006

Anomalous Behavior of the Lattice Vibrations and the Electronic Specific Heat of Palladium
journal, April 1968

Quantum Dynamical Approach to Ultrafast Molecular Desorption from Surfaces
journal, December 2006

The role of the 2π level in CO chemisorption on metal surfaces
journal, October 1986

Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries
journal, May 2021

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

High-resolution X-ray luminescence extension imaging
journal, February 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Computational exploration of copper catalyzed vinylogous aerobic oxidation of unsaturated compounds
journal, January 2021

LEED intensity analysis of the surface structures of Pd(111) and of CO adsorbed on Pd(111) in a (√3×√3)R30° arrangement
journal, September 1987

Femtosecond laser driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag(110)
text, January 2015

Ultrafast Transient Dynamics of Adsorbates on Surfaces Deciphered: The Case of CO on Cu(100)
text, January 2018

Reversible Work Transiton State Theory: Application to Dissociative Adsorption of Hydrogen
text, January 1994

Vibrational response and motion of carbon monoxide on Cu(100) driven by femtosecond laser pulses: Molecular dynamics with electronic friction
journal, December 2019