Transferability of the Specific Reaction Parameter Density Functional for H2 + Pt(111) to H2 + Pt(211)

The accurate description of heterogeneously catalyzed reactions may require chemically accurate evaluation of barriers for reactions of molecules at the edges of metal nanoparticles. It was recently shown that a semiempirical density functional describing the interaction of a molecule dissociating o...

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Veröffentlicht in:	Journal of physical chemistry. C 2019-02, Vol.123 (5), p.2973-2986
Hauptverfasser:	Ghassemi, Elham Nour, Smeets, Egidius W. F, Somers, Mark F, Kroes, Geert-Jan, Groot, Irene M. N, Juurlink, Ludo B. F, Füchsel, Gernot
Format:	Artikel
Sprache:	eng
Schlagworte:	catalytic activity friction hydrogen molecular dynamics nanoparticles quantum mechanics uncertainty
Online-Zugang:	Volltext
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