N2 dissociation on W(110): An ab initio molecular dynamics study on the effect of phonons

The Journal of Chemical Physics
Francesco NattinoG J Kroes

Abstract

Accurately modeling the chemisorption dynamics of N2 on metal surfaces is of both practical and fundamental interest. The factors that may have hampered this achievement so far are the lack of an accurate density functional and the use of approximate methods to deal with surface phonons and non-adiabatic effects. In the current work, the dissociation of molecular nitrogen on W(110) has been studied using ab initio molecular dynamics (AIMD) calculations, simulating both surface temperature effects, such as lattice distortion, and surface motion effects, like recoil. The forces were calculated using density functional theory, and two density functionals were tested, namely, the Perdew-Burke-Ernzerhof (PBE) and the revised PBE (RPBE) functionals. The computed dissociation probability considerably differs from earlier static surface results, with AIMD predicting a much larger contribution of the indirect reaction channel, in which molecules dissociate after being temporally trapped in the proximity of the surface. Calculations suggest that the surface motion effects play a role here, since the energy transfer to the lattice does not allow molecules that have been trapped into potential wells close to the surface to find their way b...Continue Reading

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Sep 26, 2012·Physical Review Letters·Francesco NattinoGeert-Jan Kroes
Oct 6, 2012·Physical Chemistry Chemical Physics : PCCP·Geert-Jan Kroes

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Citations

Aug 11, 2015·The Journal of Physical Chemistry. a·Mark WijzenbroekGeert-Jan Kroes
Jan 2, 2016·The Journal of Physical Chemistry Letters·Geert-Jan Kroes
May 5, 2017·Physical Chemistry Chemical Physics : PCCP·Xixi HuDaiqian Xie
Nov 17, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·A Allouche
May 17, 2019·The Journal of Chemical Physics·Bin Jiang, Hua Guo
Apr 23, 2021·Physical Chemistry Chemical Physics : PCCP·Geert-Jan Kroes
Apr 27, 2017·The Journal of Physical Chemistry Letters·Khosrow ShakouriGeert-Jan Kroes

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