Dynamics of precursor mediated sticking revisited: CO/Cu(110) and CH4/Ir(111)

LOZANO, A.; BUSNENGO, H. FABIO; SEMINARA, GIULIA N.; DONG, W.; MOIRAGHI, R.; MARTÍNEZ, ALEJANDRA E.

Conferencia; Gordon Research Conference: Dynamics at Surfaces; 2019

In this work we revisit the dynamics of intrinsic precursors and their role on surface chemistry using quasi-classical trajectory calculations based onforce fields parametrizedfrom Density Functional Theory results. As benchmark molecules we choose CO and CH4, examples of non-reactive and reactive sticking on Cu(110) and Ir(111) respectively,and motivated by recent surprising experimental findings for both molecules: the long lifetime of vibrationally excited states on shallow potential wells which can makeprecursors to "prosper" even at high "real catalysis" temperatures.Here we illustrate the role of entropic effects in the stabilization of the precursor state for CO/Cu(110) at lowsurface temperatures, and analyze in what extent low energy CH4 molecules do thermalize on a hot surface and possible consequences of this, on the surface temperaturedependence of precursor-mediated reactive sticking.