Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations

doi:10.1103/PhysRevLett.114.156101

Title: Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations

Publication Date:: 2015-04-16

Sponsoring Org.:: USDOE

OSTI Identifier:: 1181214

Grant/Contract Number:: AC02-76SF00515

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Name: Physical Review Letters Journal Volume: 114 Journal Issue: 15; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Xin, H., LaRue, J., Öberg, H., Beye, M., Dell’Angela, M., Turner, J. J., Gladh, J., Ng, M. L., Sellberg, J. A., Kaya, S., Mercurio, G., Hieke, F., Nordlund, D., Schlotter, W. F., Dakovski, G. L., Minitti, M. P., Föhlisch, A., Wolf, M., Wurth, W., Ogasawara, H., Nørskov, J. K., Öström, H., Pettersson, L. G. M., Nilsson, A., and Abild-Pedersen, F. Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations.  United States: N. p., 2015. 
        Web.  doi:10.1103/PhysRevLett.114.156101.

Copy to clipboard


                    Xin, H., LaRue, J., Öberg, H., Beye, M., Dell’Angela, M., Turner, J. J., Gladh, J., Ng, M. L., Sellberg, J. A., Kaya, S., Mercurio, G., Hieke, F., Nordlund, D., Schlotter, W. F., Dakovski, G. L., Minitti, M. P., Föhlisch, A., Wolf, M., Wurth, W., Ogasawara, H., Nørskov, J. K., Öström, H., Pettersson, L. G. M., Nilsson, A., & Abild-Pedersen, F. Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations.  United States.  doi:10.1103/PhysRevLett.114.156101.

Copy to clipboard


                    Xin, H., LaRue, J., Öberg, H., Beye, M., Dell’Angela, M., Turner, J. J., Gladh, J., Ng, M. L., Sellberg, J. A., Kaya, S., Mercurio, G., Hieke, F., Nordlund, D., Schlotter, W. F., Dakovski, G. L., Minitti, M. P., Föhlisch, A., Wolf, M., Wurth, W., Ogasawara, H., Nørskov, J. K., Öström, H., Pettersson, L. G. M., Nilsson, A., and Abild-Pedersen, F. Thu .  
        "Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations".  United States.  doi:10.1103/PhysRevLett.114.156101.

Copy to clipboard


                    
@article{osti_1181214,

  title        = {Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations},

  author       = {Xin, H. and LaRue, J. and Öberg, H. and Beye, M. and Dell’Angela, M. and Turner, J. J. and Gladh, J. and Ng, M. L. and Sellberg, J. A. and Kaya, S. and Mercurio, G. and Hieke, F. and Nordlund, D. and Schlotter, W. F. and Dakovski, G. L. and Minitti, M. P. and Föhlisch, A. and Wolf, M. and Wurth, W. and Ogasawara, H. and Nørskov, J. K. and Öström, H. and Pettersson, L. G. M. and Nilsson, A. and Abild-Pedersen, F.},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.114.156101},

  journal      = {Physical Review Letters},

  number       = 15,

  volume       = 114,

  place        = {United States},

  year         = {2015},

  month        = {4}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
DOI: 10.1103/PhysRevLett.114.156101

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 10 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Precursor-mediated adsorption and desorption: a theoretical analysis
journal, March 1988

Doren, Douglas J.; Tully, John C.
Langmuir, Vol. 4, Issue 2
DOI: 10.1021/la00080a004

Dynamics of precursor‐mediated chemisorption
journal, June 1991

Doren, Douglas J.; Tully, John C.
The Journal of Chemical Physics, Vol. 94, Issue 12
DOI: 10.1063/1.460076

CO Oxidation as a Prototypical Reaction for Heterogeneous Processes
journal, September 2011

Freund, Hans-Joachim; Meijer, Gerard; Scheffler, Matthias
Angewandte Chemie International Edition, Vol. 50, Issue 43
DOI: 10.1002/anie.201101378

How Carbon Monoxide Adsorbs in Different Sites
journal, October 2000

Föhlisch, A.; Nyberg, M.; Hasselström, J.
Physical Review Letters, Vol. 85, Issue 15
DOI: 10.1103/PhysRevLett.85.3309

Special points for Brillouin-zone integrations
journal, June 1976

Monkhorst, Hendrik J.; Pack, James D.
Physical Review B, Vol. 13, Issue 12, p. 5188-5192
DOI: 10.1103/PhysRevB.13.5188

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

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
DOI: 10.1088/0953-8984/21/39/395502

Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001)
journal, May 2013

Beye, M.; Anniyev, T.; Coffee, R.
Physical Review Letters, Vol. 110, Issue 18
DOI: 10.1103/PhysRevLett.110.186101

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

Lisowski, M.; Loukakos, P. A.; Bovensiepen, U.
Applied Physics A: Materials Science & Processing, Vol. 78, Issue 2
DOI: 10.1007/s00339-003-2301-7

Molecular dynamics with electronic frictions
journal, December 1995

Head‐Gordon, Martin; Tully, John C.
The Journal of Chemical Physics, Vol. 103, Issue 23
DOI: 10.1063/1.469915

X-ray emission spectroscopy of (23×23)R30°CO/Ru(0001): Comparison to c(2×2)CO/Ni(100) and c(2×2)CO/Cu(100)
journal, September 2004

Föhlisch, A.; Wurth, W.; Stichler, M.
The Journal of Chemical Physics, Vol. 121, Issue 10
DOI: 10.1063/1.1778380

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

Funk, S.; Bonn, M.; Denzler, D. N.
The Journal of Chemical Physics, Vol. 112, Issue 22
DOI: 10.1063/1.481626

The soft x-ray instrument for materials studies at the linac coherent light source x-ray free-electron laser
journal, April 2012

Schlotter, W. F.; Turner, J. J.; Rowen, M.
Review of Scientific Instruments, Vol. 83, Issue 4
DOI: 10.1063/1.3698294

X-ray pulse preserving single-shot optical cross-correlation method for improved experimental temporal resolution
journal, March 2012

Beye, M.; Krupin, O.; Hays, G.
Applied Physics Letters, Vol. 100, Issue 12
DOI: 10.1063/1.3695164

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
journal, June 2010

Enkovaara, J.; Rostgaard, C.; Mortensen, J. J.
Journal of Physics: Condensed Matter, Vol. 22, Issue 25
DOI: 10.1088/0953-8984/22/25/253202

Femtosecond Surface Vibrational Spectroscopy of CO Adsorbed on Ru(001) during Desorption
journal, May 2000

Bonn, Mischa; Hess, Christian; Funk, Stephan
Physical Review Letters, Vol. 84, Issue 20
DOI: 10.1103/PhysRevLett.84.4653

Electrostatic adsorbate-adsorbate interactions: The poisoning and promotion of the molecular adsorption reaction
journal, February 1985

Lang, N. D.; Holloway, S.; Nørskov, J. K.
Surface Science, Vol. 150, Issue 1
DOI: 10.1016/0039-6028(85)90208-0

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
journal, June 2012

Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas
Physical Review B, Vol. 85, Issue 23
DOI: 10.1103/PhysRevB.85.235149

A femtosecond X-ray/optical cross-correlator
journal, February 2008

Gahl, Cornelius; Azima, Armin; Beye, Martin
Nature Photonics, Vol. 2, Issue 3
DOI: 10.1038/nphoton.2007.298

Probing the transition state region in catalytic CO oxidation on Ru
journal, February 2015

Öström, H.; Öberg, H.; Xin, H.
Science, Vol. 347, Issue 6225
DOI: 10.1126/science.1261747

Electronically driven adsorbate excitation mechanism in femtosecond-pulse laser desorption
journal, August 1995

Brandbyge, Mads; Hedegård, Per; Heinz, T. F.
Physical Review B, Vol. 52, Issue 8
DOI: 10.1103/PhysRevB.52.6042

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

Bonn, M.
Science, Vol. 285, Issue 5430
DOI: 10.1126/science.285.5430.1042

Real-Time Observation of Surface Bond Breaking with an X-ray Laser
journal, March 2013

Dell'Angela, M.; Anniyev, T.; Beye, M.
Science, Vol. 339, Issue 6125
DOI: 10.1126/science.1231711

A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al ₄ CO and Al ₄ NH ₃
journal, May 1984

Bagus, Paul S.; Hermann, K.; Bauschlicher, Charles W.
The Journal of Chemical Physics, Vol. 80, Issue 9
DOI: 10.1063/1.447215

Ultrafast soft X-ray emission spectroscopy of surface adsorbates using an X-ray free electron laser
journal, April 2013

Katayama, T.; Anniyev, T.; Beye, M.
Journal of Electron Spectroscopy and Related Phenomena, Vol. 187
DOI: 10.1016/j.elspec.2013.03.006

The Evaporation of Atoms, Ions and Electrons from Caesium Films on Tungsten
journal, September 1933

Taylor, John Bradshaw; Langmuir, Irving
Physical Review, Vol. 44, Issue 6
DOI: 10.1103/PhysRev.44.423

Electron- and phonon-coupling in femtosecond laser-induced desorption of CO from Ru(0001)
journal, September 2013

Gladh, J.; Hansson, T.; Öström, H.
Surface Science, Vol. 615
DOI: 10.1016/j.susc.2013.05.002

Similar records in OSTI.GOV collections:

Strong influence of coadsorbate interaction on CO desorption dynamics on Ru(0001) probed by ultrafast x-ray spectroscopy and ab initio simulations

Journal Article Xin, H. ; LaRue, J. ; Oberg, H. ; ... - Physical Review Letters

We show that coadsorbed oxygen atoms have a dramatic influence on the CO desorption dynamics from Ru(0001). In contrast to the precursor-mediated desorption mechanism on Ru(0001), the presence of surface oxygen modifies the electronic structure of Ru atoms such that CO desorption occurs predominantly via the direct pathway. This phenomenon is directly observed in an ultrafast pump-probe experiment using a soft x-ray free-electron laser to monitor the dynamic evolution of the valence electronic structure of the surface species. This is supported with the potential of mean force along the CO desorption path obtained from density-functional theory calculations. Charge density distributionmore »« less
DOI: 10.1103/PhysRevLett.114.156101

Full Text Available
Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO) ₅ to Fe(CO) ₄EtOH

Journal Article Kunnus, K. ; Josefsson, I. ; Rajkovic, I. ; ... - Structural Dynamics

Here, we utilized femtosecond time-resolved resonant inelastic X-ray scattering and ab initio theory to study the transient electronic structure and the photoinduced molecular dynamics of a model metal carbonyl photocatalyst Fe(CO) ₅ in ethanol solution. We propose mechanistic explanation for the parallel ultrafast intra-molecular spin crossover and ligation of the Fe(CO) ₄ which are observed following a charge transfer photoexcitation of Fe(CO) ₅ as reported in our previous study. We find that branching of the reaction pathway likely happens in the ¹A ₁ state of Fe(CO) ₄. A sub-picosecond time constant of the spin crossover from ¹B ₂ to ³Bmore »« less
Cited by 14
DOI: 10.1063/1.4941602

Full Text Available
Interaction of aluminum with the Ru(0001) surface and its influence upon CO chemisorption

Journal Article Campbell, C.T. ; Goodman, D.W. - J. Phys. Chem.; (United States)

The interaction of vapor-deposited Al with the Ru(0001) surface and its influence upon CO chemisorption has been studied in ultrahigh vacuum by use of Auger electron spectroscopy, thermal desorption mass spectroscopy, and low-energy electron diffraction (LEED). Below 670 K, the Al grows as an overlayer in (111) oriented islands. By 1170 K, Al penetrates the surface to form intermetallic compounds with the Ru, and a (root 3 x root 3)R30/sup 0/ LEED pattern dominates the surface structure. This is interpreted in terms of a stoichiometric monolayer of the compound Al/sub 2/Ru. Thermal desorption data indicate that this monolayer alloy hasmore »« less
DOI: 10.1021/j100320a034
Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO) ₅ to Fe(CO) ₄EtOH

Journal Article Kunnus, K. ; Josefsson, I. ; Rajkovic, I. ; ... - Structural Dynamics

We utilized femtosecond time-resolved resonant inelastic X-ray scattering and ab initio theory to study the transient electronic structure and the photoinduced molecular dynamics of a model metal carbonyl photocatalyst Fe(CO) ₅ in ethanol solution. We propose mechanistic explanation for the parallel ultrafast intra-molecular spin crossover and ligation of the Fe(CO) ₄ which are observed following a charge transfer photoexcitation of Fe(CO) ₅ as reported in our previous study [Wernet et al., Nature 520, 78 (2015)]. We find that branching of the reaction pathway likely happens in the ¹A ₁ state of Fe(CO) ₄. A sub-picosecond time constant of themore »« less
Cited by 14
DOI: 10.1063/1.4941602

Full Text Available
Ab initio modeling of nonequilibrium electron-ion dynamics of iron in the warm dense matter regime

Journal Article Ogitsu, T. ; Fernandez-Panella, A. ; Hamel, S. ; ... - Physical Review B

Here, the spatiotemporal electron and ion relaxation dynamics of iron induced by femtosecond laser pulses was studied using a one-dimensional two-temperature model (1D-TTM) where electron and ion temperature-dependent thermophysical parameters such as specific heat ( C), electron-phonon coupling ( G), and thermal conductivity ( K) were calculated with ab initio density-functional-theory (DFT) simulations. Based on the simulated time evolutions of electron and ion temperature distributions [ T_e( x,t) and T _i( x,t)], the time evolution of x-ray absorption near-edge spectroscopy (XANES) was calculated and compared with experimental results reported by Fernandez-Pañella et al., where the slope of XANES spectrum atmore »« less
Cited by 1
DOI: 10.1103/physrevb.97.214203

Full Text Available

Similar Records

Title: Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations

Citation Formats

Precursor-mediated adsorption and desorption: a theoretical analysis journal, March 1988

Dynamics of precursor‐mediated chemisorption journal, June 1991

CO Oxidation as a Prototypical Reaction for Heterogeneous Processes journal, September 2011

How Carbon Monoxide Adsorbs in Different Sites journal, October 2000

Special points for Brillouin-zone integrations journal, June 1976

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

Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001) journal, May 2013

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

Molecular dynamics with electronic frictions journal, December 1995

X-ray emission spectroscopy of (23×23)R30°CO/Ru(0001): Comparison to c(2×2)CO/Ni(100) and c(2×2)CO/Cu(100) journal, September 2004

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

The soft x-ray instrument for materials studies at the linac coherent light source x-ray free-electron laser journal, April 2012

X-ray pulse preserving single-shot optical cross-correlation method for improved experimental temporal resolution journal, March 2012

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method journal, June 2010

Femtosecond Surface Vibrational Spectroscopy of CO Adsorbed on Ru(001) during Desorption journal, May 2000

Electrostatic adsorbate-adsorbate interactions: The poisoning and promotion of the molecular adsorption reaction journal, February 1985

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation journal, June 2012

A femtosecond X-ray/optical cross-correlator journal, February 2008

Probing the transition state region in catalytic CO oxidation on Ru journal, February 2015

Electronically driven adsorbate excitation mechanism in femtosecond-pulse laser desorption journal, August 1995

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

Real-Time Observation of Surface Bond Breaking with an X-ray Laser journal, March 2013

A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al 4 CO and Al 4 NH 3 journal, May 1984

Ultrafast soft X-ray emission spectroscopy of surface adsorbates using an X-ray free electron laser journal, April 2013

The Evaporation of Atoms, Ions and Electrons from Caesium Films on Tungsten journal, September 1933

Electron- and phonon-coupling in femtosecond laser-induced desorption of CO from Ru(0001) journal, September 2013

Precursor-mediated adsorption and desorption: a theoretical analysis
journal, March 1988

Dynamics of precursor‐mediated chemisorption
journal, June 1991

CO Oxidation as a Prototypical Reaction for Heterogeneous Processes
journal, September 2011

How Carbon Monoxide Adsorbs in Different Sites
journal, October 2000

Special points for Brillouin-zone integrations
journal, June 1976

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

Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001)
journal, May 2013

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

Molecular dynamics with electronic frictions
journal, December 1995

X-ray emission spectroscopy of (23×23)R30°CO/Ru(0001): Comparison to c(2×2)CO/Ni(100) and c(2×2)CO/Cu(100)
journal, September 2004

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

The soft x-ray instrument for materials studies at the linac coherent light source x-ray free-electron laser
journal, April 2012

X-ray pulse preserving single-shot optical cross-correlation method for improved experimental temporal resolution
journal, March 2012

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
journal, June 2010

Femtosecond Surface Vibrational Spectroscopy of CO Adsorbed on Ru(001) during Desorption
journal, May 2000

Electrostatic adsorbate-adsorbate interactions: The poisoning and promotion of the molecular adsorption reaction
journal, February 1985

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
journal, June 2012

A femtosecond X-ray/optical cross-correlator
journal, February 2008

Probing the transition state region in catalytic CO oxidation on Ru
journal, February 2015

Electronically driven adsorbate excitation mechanism in femtosecond-pulse laser desorption
journal, August 1995

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

Real-Time Observation of Surface Bond Breaking with an X-ray Laser
journal, March 2013

A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al ₄ CO and Al ₄ NH ₃
journal, May 1984

Ultrafast soft X-ray emission spectroscopy of surface adsorbates using an X-ray free electron laser
journal, April 2013

The Evaporation of Atoms, Ions and Electrons from Caesium Films on Tungsten
journal, September 1933

Electron- and phonon-coupling in femtosecond laser-induced desorption of CO from Ru(0001)
journal, September 2013