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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:
 [1];  [2];  [2]; ORCiD logo [3]
  1. 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)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States)
  3. 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:
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.
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.
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.
@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}
}

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