Tuesday, August 6, 2019, 11:00 am — CFN, Building 735 - first floor conf. rm.
The dynamics of intrinsic precursors and their role on surface chemistry are presented using quasi-classical trajectory calculations based on force fields parametrized from Density Functional Theory results. Carbon monoxide and methane are used as benchmark molecules, exemplifying non-reactive and reactive sticking processes on Cu(110) and Ir(111) respectively. The role of entropic effects in the stabilization of the precursor state for CO/Cu(110) is presented, as well as an analysis of the extent low energy CH4 molecules thermalize on a hot surface. The theoretical studies are motivated by recent molecular beam experimental findings for both molecules, where the long lifetime of vibrationally excited states on shallow potential wells enable these precursors to "prosper" even at high "real catalytic" temperatures.
Hosted by: Dario Stacchiola
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