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

doi:10.1103/PhysRevLett.123.246802

This content will become publicly available on December 10, 2020

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:: 2019-12-10

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

OSTI Identifier:: 1581956

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

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.

Copy to clipboard


                    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.  doi:10.1103/PhysRevLett.123.246802.

Copy to clipboard


                    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.  doi:10.1103/PhysRevLett.123.246802.

Copy to clipboard


                    
@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         = {2019},

  month        = {12}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

This content will become publicly available on December 10, 2020

Publisher's Version of Record

DOI: 10.1103/PhysRevLett.123.246802

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

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

Frischkorn, Christian; Wolf, Martin
Chemical Reviews, Vol. 106, Issue 10
DOI: 10.1021/cr050161r

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

Saalfrank, Peter
Chemical Reviews, Vol. 106, Issue 10
DOI: 10.1021/cr0501691

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

Cavanagh, R. R.; King, D. S.; Stephenson, J. C.
The Journal of Physical Chemistry, Vol. 97, Issue 4
DOI: 10.1021/j100106a002

Femtosecond time-resolved measurement of desorption
journal, June 1991

Budde, F.; Heinz, T. F.; Loy, M. M. T.
Physical Review Letters, Vol. 66, Issue 23
DOI: 10.1103/PhysRevLett.66.3024

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

Denzler, D. N.; Frischkorn, C.; Hess, C.
Physical Review Letters, Vol. 91, Issue 22
DOI: 10.1103/PhysRevLett.91.226102

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

Fournier, Frédéric; Zheng, Wanquan; Carrez, Serge
The Journal of Chemical Physics, Vol. 121, Issue 10
DOI: 10.1063/1.1778138

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

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

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

Blanco-Rey, M.; Juaristi, J. I.; Díez Muiño, R.
Physical Review Letters, Vol. 112, Issue 10
DOI: 10.1103/PhysRevLett.112.103203

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

Saalfrank, Peter; Juaristi, J. I.; Alducin, M.
The Journal of Chemical Physics, Vol. 141, Issue 23
DOI: 10.1063/1.4903309

Ab initio molecular dynamics with simultaneous electron and phonon excitations: Application to the relaxation of hot atoms and molecules on metal surfaces
journal, November 2015

Novko, D.; Blanco-Rey, M.; Juaristi, J. I.
Physical Review B, Vol. 92, Issue 20
DOI: 10.1103/PhysRevB.92.201411

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

Novko, D.; Blanco-Rey, M.; Alducin, M.
Physical Review B, Vol. 93, Issue 24
DOI: 10.1103/PhysRevB.93.245435

Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations
journal, April 2015

Xin, H.; LaRue, J.; Öberg, H.
Physical Review Letters, Vol. 114, Issue 15
DOI: 10.1103/PhysRevLett.114.156101

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

Szymanski, Paul; Harris, Alex L.; Camillone, Nicholas
The Journal of Chemical Physics, Vol. 126, Issue 21
DOI: 10.1063/1.2735594

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

Roeterdink, W. G.; Backus, E. H. G.; Kleyn, A. W.
Physical Review Letters, Vol. 93, Issue 24
DOI: 10.1103/PhysRevLett.93.249601

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

Cai, Lei; Xiao, Xudong; Loy, M. M. T.
The Journal of Chemical Physics, Vol. 115, Issue 20
DOI: 10.1063/1.1413989

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

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

Avanesian, Talin; Christopher, Phillip
The Journal of Physical Chemistry C, Vol. 118, Issue 48
DOI: 10.1021/jp509555m

Electron thermalization in gold
journal, November 1992

Fann, W. S.; Storz, R.; Tom, H. W. K.
Physical Review B, Vol. 46, Issue 20
DOI: 10.1103/PhysRevB.46.13592

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

Hirshfeld, F. L.
Theoretica Chimica Acta, Vol. 44, Issue 2
DOI: 10.1007/BF00549096

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

Rittmeyer, Simon P.; Meyer, Jörg; Juaristi, J. Iñaki
Physical Review Letters, Vol. 115, Issue 4
DOI: 10.1103/PhysRevLett.115.046102

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

Echenique, P. M.; Nieminen, R. M.; Ritchie, R. H.
Solid State Communications, Vol. 37, Issue 10
DOI: 10.1016/0038-1098(81)91173-X

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

Luo, Xuan; Jiang, Bin; Juaristi, J. Iñaki
The Journal of Chemical Physics, Vol. 145, Issue 4
DOI: 10.1063/1.4959288

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

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

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

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

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

Methfessel, M.; Paxton, A. T.
Physical Review B, Vol. 40, Issue 6
DOI: 10.1103/PhysRevB.40.3616

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

Mills, Gregory; Jónsson, Hannes; Schenter, Gregory K.
Surface Science, Vol. 324, Issue 2-3
DOI: 10.1016/0039-6028(94)00731-4

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

Springer, Clayton; Head-Gordon, Martin; Tully, John C.
Surface Science, Vol. 320, Issue 1-2
DOI: 10.1016/0039-6028(94)00569-9

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

Springer, Clayton; Head-Gordon, Martin
Chemical Physics, Vol. 205, Issue 1-2
DOI: 10.1016/0301-0104(95)00316-9

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

Füchsel, Gernot; Klamroth, Tillmann; Monturet, Serge
Physical Chemistry Chemical Physics, Vol. 13, Issue 19
DOI: 10.1039/c0cp02086a

Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces
journal, March 2008

Juaristi, J. I.; Alducin, M.; Muiño, R. Díez
Physical Review Letters, Vol. 100, Issue 11
DOI: 10.1103/PhysRevLett.100.116102

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

Alducin, M.; Díez Muiño, R.; Juaristi, J. I.
Progress in Surface Science, Vol. 92, Issue 4
DOI: 10.1016/j.progsurf.2017.09.002

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

Nosé, Shuichi
The Journal of Chemical Physics, Vol. 81, Issue 1
DOI: 10.1063/1.447334

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

Hoover, William G.
Physical Review A, Vol. 31, Issue 3
DOI: 10.1103/PhysRevA.31.1695

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

Ohtani, H.; Hove, M. A. Van; Somorjai, G. A.
Surface Science, Vol. 187, Issue 2-3
DOI: 10.1016/S0039-6028(87)80063-8

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

Kuhn, W. Kevin; Szanyi, János; Goodman, D. Wayne
Surface Science, Vol. 274, Issue 3
DOI: 10.1016/0039-6028(92)90834-S

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

Gießel, T.; Schaff, O.; Hirschmugl, C. J.
Surface Science, Vol. 406, Issue 1-3
DOI: 10.1016/S0039-6028(98)00098-3

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

Surnev, S.; Sock, M.; Ramsey, M. G.
Surface Science, Vol. 470, Issue 1-2
DOI: 10.1016/S0039-6028(00)00853-0

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

Rose, M. K.; Mitsui, T.; Dunphy, J.
Surface Science, Vol. 512, Issue 1-2
DOI: 10.1016/S0039-6028(02)01560-1

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

Loffreda, D.; Simon, D.; Sautet, P.
Surface Science, Vol. 425, Issue 1
DOI: 10.1016/S0039-6028(99)00186-7

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

Fan, Chen; Xiao, Wen-De
Computational and Theoretical Chemistry, Vol. 1004
DOI: 10.1016/j.comptc.2012.10.027

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

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

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

Lazić, P.; Alaei, M.; Atodiresei, N.
Physical Review B, Vol. 81, Issue 4
DOI: 10.1103/PhysRevB.81.045401

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

Szymanski, P.; Harris, A. L.; Camillone, N.
Surface Science, Vol. 601, Issue 16
DOI: 10.1016/j.susc.2007.06.004

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

Inoue, Ken-ichi; Watanabe, Kazuya; Sugimoto, Toshiki
Physical Review Letters, Vol. 117, Issue 18
DOI: 10.1103/PhysRevLett.117.186101

Electron-Mediated Phonon-Phonon Coupling Drives the Vibrational Relaxation of CO on Cu(100)
journal, April 2018

Novko, D.; Alducin, M.; Juaristi, J. I.
Physical Review Letters, Vol. 120, Issue 15
DOI: 10.1103/PhysRevLett.120.156804

Similar records in OSTI.GOV collections:

Adlayer structure dependent ultrafast desorption dynamics in carbon monoxide adsorbed on Pd (111)

Journal Article Hong, Sung-Young ; Camillone, Nina R. ; Camillone, Nicholas, E-mail: nicholas@bnl.gov ; ... - Journal of Chemical Physics

We report our ultrafast photoinduced desorption investigation of the coverage dependence of substrate–adsorbate energy transfer in carbon monoxide adlayers on the (111) surface of palladium. As the CO coverage is increased, the adsorption site population shifts from all threefold hollows (up to 0.33 ML), to bridge and near bridge (>0.5 to 0.6 ML) and finally to mixed threefold hollow plus top site (at saturation at 0.75 ML). We show that between 0.24 and 0.75 ML this progression of binding site motifs is accompanied by two remarkable features in the ultrafast photoinduced desorption of the adsorbates: (i) the desorption probability increasesmore »« less
DOI: 10.1063/1.4954408
Adlayer structure dependent ultrafast desorption dynamics in carbon monoxide adsorbed on Pd (111)

Journal Article Hong, Sung -Young ; Xu, Pan ; Camillone, Nina R. ; ... - Journal of Chemical Physics

Here, we report our ultrafast photoinduced desorption investigation of the coverage dependence of substrate–adsorbate energy transfer in carbon monoxide adlayers on the (111) surface of palladium. As the CO coverage is increased, the adsorption site population shifts from all threefold hollows (up to 0.33 ML), to bridge and near bridge (>0.5 to 0.6 ML) and finally to mixed threefold hollow plus top site (at saturation at 0.75 ML). We show that between 0.24 and 0.75 ML this progression of binding site motifs is accompanied by two remarkable features in the ultrafast photoinduced desorption of the adsorbates: (i) the desorption probabilitymore »« less
Cited by 3
DOI: 10.1063/1.4954408

Full Text Available
Effects of coadsorbed atomic oxygen on the electron-stimulated desorption of neutral NO from Pt(111)

Journal Article Burns, A.R. ; Stechel, E.B. ; Jennison, D.R. ; ... - Physical Review, B: Condensed Matter; (United States)

We examine the effects of an electronegative coadsorbate on the electron-stimulated-desorption (ESD) yield and desorbate energies (translational and internal) of a chemisorbed molecule. Specifically, we use laser resonance-ionization spectroscopy to characterize the ESD of neutral NO from a Pt(111) surface precovered with atomic oxygen. With increasing oxygen coverage (up to 0.75 monolayer), we observe the following for the NO desorbate: (1) an exponential increase in specific yield, (2) increased translational energy, (3) decreased vibrational energy, (4) decreased rotational energy, and (5) a growing propensity to produce the upper spin-orbit level of the spin-orbit-split electronic ground state. The first three observationsmore »« less
DOI: 10.1103/PhysRevB.45.1373
Optically driven surface reactions: Laser probes of surface dynamics

Technical Report Cavanagh, R.R. ; King, D.S.

Our efforts in the past three and a half years have been directed towards providing the ground work for applying REMPI detection to the dynamics of surface oxidation and desorption reactions. Our initial efforts addressed the oxidation of carbon films that had been prepared on metal supports. The photolysis of adsorbed N{sub 2}O was chosen as the initial oxygen atom source. However, a number of alternative O atom precursors were also evaluated. Results from Auger electron spectroscopy (AES), temperature programmed desorption (TPD), and state-resolved studies of the photochemistry of N{sub 2}O, NO{sub 2}, or O{sub 2} coadsorbed with carbon onmore »« less
DOI: 10.2172/623027

Full Text Available
Evidence for structure sensitivity in the high pressure CO+NO reaction over Pd(111) and Pd(100)

Journal Article Vesecky, S.M. ; Chen, P. ; Xu, X. ; ... - Journal of Vacuum Science and Technology, A

The chemisorption of coadsorbed CO and NO has been studied over Pd(111) and Pd(100) at 1{times}10{sup {minus}6} Torr using infrared reflection absorption spectroscopy. At a pressure ratio of {ital P}{sub NO}/{ital P}{sub CO}= 1, the ratio of adsorbed NO to adsorbed CO, [NO{sub a}]/[CO{sub a}], increased with temperature over both single crystal surfaces. Furthermore, the [NO]{sub a}/[CO]{sub a} was significantly higher on Pd(111) than on Pd(100) in the temperature range of 100--550 K, with NO being the predominant surface species above 400 K. The reaction of CO+NO to form CO{sub 2}, N{sub 2}O and N{sub 2} was followed with infraredmore »« less
DOI: 10.1116/1.579723

Similar Records

This content will become publicly available on December 10, 2020

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

Abstract

Citation Formats

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

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

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

Femtosecond time-resolved measurement of desorption journal, June 1991

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

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

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

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

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

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

Ab initio molecular dynamics with simultaneous electron and phonon excitations: Application to the relaxation of hot atoms and molecules on metal surfaces journal, November 2015

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

Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations journal, April 2015

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

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

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

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

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

Electron thermalization in gold journal, November 1992

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

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

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

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

Generalized Gradient Approximation Made Simple journal, October 1996

Projector augmented-wave method journal, December 1994

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

Special points for Brillouin-zone integrations journal, June 1976

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

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

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

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

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

Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces journal, March 2008

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Electron-Mediated Phonon-Phonon Coupling Drives the Vibrational Relaxation of CO on Cu(100) journal, April 2018

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

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

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

Femtosecond time-resolved measurement of desorption
journal, June 1991

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

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

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

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

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

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

Ab initio molecular dynamics with simultaneous electron and phonon excitations: Application to the relaxation of hot atoms and molecules on metal surfaces
journal, November 2015

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

Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations
journal, April 2015

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

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

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

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

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

Electron thermalization in gold
journal, November 1992

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

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

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

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

Generalized Gradient Approximation Made Simple
journal, October 1996

Projector augmented-wave method
journal, December 1994

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

Special points for Brillouin-zone integrations
journal, June 1976

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

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

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

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

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

Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces
journal, March 2008

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Electron-Mediated Phonon-Phonon Coupling Drives the Vibrational Relaxation of CO on Cu(100)
journal, April 2018