Molecular dynamics modeling of O2/Pt(111) gas-surface interaction using the ReaxFF potential

Paolo Valentini, Thomas E. Schwartzentruber, Ioana Cozmuta

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Abstract

We studied adsorption dynamics of O2 on Pt(111) using Molecular Dynamics (MD) simulations with the ab initio based reactive force field ReaxFF. We found good quantitative agreement with the experimental data at low incident energies. Specifically, our simulations reproduce the characteristic minimum of the trapping probability at kinetic incident energies around 0.1 eV. This feature is determined by the presence of a physisorption well in the ReaxFF Potential Energy Surface (PES) and the progressive suppression of a steering mechanism as the translational kinetic energy (or the molecule's rotational energy) is increased. In the energy range between 0.1 eV and 0.4 eV, the sticking probability increases, similarly to molecular beam sticking data. For very energetic impacts (above 0.4 eV), ReaxFF predicts sticking probabilities lower than experimental sticking data by almost a factor of 3, due to an overall less attractive ReaxFF PES compared to experiments and DFT.

Original languageEnglish (US)
Title of host publication27th International Symposium on Rarefied Gas Dynamics - 2010, RGD27
Pages510-515
Number of pages6
EditionPART 1
DOIs
StatePublished - Oct 18 2011
Event27th International Symposium on Rarefied Gas Dynamics, RGD27 - Pacific Grove, CA, United States
Duration: Jul 10 2011Jul 15 2011

Publication series

NameAIP Conference Proceedings
NumberPART 1
Volume1333
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

Other27th International Symposium on Rarefied Gas Dynamics, RGD27
CountryUnited States
CityPacific Grove, CA
Period7/10/117/15/11

Keywords

  • Gas-surface interaction
  • Heterogeneous catalysis
  • Molecular dynamics
  • Reactive force field

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