Dissociative dynamics of O2 on Ag(110)

Physical Chemistry Chemical Physics : PCCP
Ivor LončarićJ I Juaristi

Abstract

We study the dissociative dynamics of O2 on Ag(110) by performing classical and quasiclassical trajectory calculations on an adiabatic six-dimensional potential energy surface (PES). The PES is constructed from the interpolation of a large set of energies that are calculated using spin-polarized density functional theory. The minimum energy barrier to dissociation amounts to 0.36 eV. This value, which is considerably lower than the barriers of about 1.1 eV found in the Ag(100) and Ag(111) surfaces, is in line with the measured much higher reactivity of the (110) surface. Our classical dynamics calculations show that under normal incidence conditions no significant dissociation occurs below an initial energy of 0.9 eV (0.6 eV in the quasiclassical calculations). This result is an indication of a very much reduced configurational space leading to dissociation and also explains why direct dissociation has not been observed experimentally at low incidence energies. Our calculations also show that for off-normal incidence, most of the dissociation takes place close to the long-bridge site, a region of the configurational space where the energy barriers to dissociation are higher than 0.7 eV, resulting in still lower dissociation pro...Continue Reading

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Citations

Jul 1, 2015·Journal of the American Chemical Society·Johan F GalindoValeria D Kleiman
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·Matthew M MontemoreEfthimios Kaxiras
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·Ivor LončarićJ I Juaristi
Sep 7, 2019·PloS One·Marko PetekMirjana Herak Ćustić
Oct 2, 2020·Physical Chemistry Chemical Physics : PCCP·J G FallaqueC Díaz
Oct 2, 2017·The Journal of Chemical Physics·Oihana GalparsoroPascal Larregaray
Sep 1, 2019·The Journal of Chemical Physics·Mitsunori Kurahashi
Oct 21, 2017·Physical Review Letters·Ivor LončarićPeter Saalfrank
Mar 19, 2021·The Journal of Physical Chemistry. a·Alejandro Rivero SantamaríaJ Iñaki Juaristi
Nov 9, 2017·Chemical Reviews·Matthew M MontemoreCynthia M Friend
Feb 12, 2019·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Gernot FüchselGeert-Jan Kroes
Oct 5, 2021·The Journal of Physical Chemistry Letters·Minhui LeeYousoo Kim

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