Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

In this work, we explore the suitability of several density functionals with the generalized gradient approximation (GGA) and beyond for describing the dissociative chemisorption of methane on the reconstructed Pt(110)-(2×1) surface. The bulk and surface structures of the metal, methane adsorption e...

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Veröffentlicht in:	Chinese journal of chemical physics 2021-12, Vol.34 (6), p.883-895
Hauptverfasser:	Wei, Fenfei, Smeets, Egidius W. F., Voss, Johannes, Kroes, Geert-Jan, Lin, Sen, Guo, Hua
Format:	Artikel
Sprache:	eng
Schlagworte:	ATOMIC AND MOLECULAR PHYSICS Dissociation Functionals INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Methane Pt-(2x1)
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