Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H 2 on Pt(111)

It is important that theory is able to accurately describe dissociative chemisorption reactions on metal surfaces, as such reactions are often rate-controlling in heterogeneously catalyzed processes. Chemically accurate theoretical descriptions have recently been obtained on the basis of the specifi...

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Veröffentlicht in:	Journal of physical chemistry. C 2019-04, Vol.123 (16), p.10406-10418
Hauptverfasser:	Ghassemi, Elham N, Somers, Mark F, Kroes, Geert-Jan
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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