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Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001).

ABSTRACT: Electron-hole pair (ehp) excitation is thought to substantially affect the dynamics of molecules on metal surfaces, but it is not clear whether this can be better addressed by orbital-dependent friction (ODF) or the local density friction approximation (LDFA). We investigate the effect of ehp excitation on the dissociative chemisorption of N2 on and its inelastic scattering from Ru(0001), which is the benchmark system of highly activated dissociation, with these two different models. ODF is in better agreement with the best experimental estimates for the reaction probabilities than LDFA, yields results for vibrational excitation in better agreement with experiment, but slightly overestimates the translational energy loss during scattering. N2 on Ru(0001) is thus the first system for which the ODF and LDFA approaches are shown to yield substantially different results for easily accessible experimental observables, including reaction probabilities.

SUBMITTER: Spiering P 

PROVIDER: S-EPMC6558642 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

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Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N<sub>2</sub> from Ru(0001).

Spiering Paul P   Shakouri Khosrow K   Behler Jörg J   Kroes Geert-Jan GJ   Meyer Jörg J  

The journal of physical chemistry letters 20190522 11

Electron-hole pair (ehp) excitation is thought to substantially affect the dynamics of molecules on metal surfaces, but it is not clear whether this can be better addressed by orbital-dependent friction (ODF) or the local density friction approximation (LDFA). We investigate the effect of ehp excitation on the dissociative chemisorption of N<sub>2</sub> on and its inelastic scattering from Ru(0001), which is the benchmark system of highly activated dissociation, with these two different models.  ...[more]

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