First principles study of methane decomposition on B5 step-edge type site of Ru surface

Many chemical reactions that produce a wide range of hydrocarbons and alcohols involve the breaking of C-H bonds in methane. In this paper, we analyzed the decomposition of this molecule on the B5 step-edge type site of Ru surface using first principles calculations based on dispersion-corrected den...

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Veröffentlicht in:	Journal of physics. Condensed matter 2017-05, Vol.29 (18), p.184001-184001
Hauptverfasser:	Arevalo, Ryan Lacdao, Aspera, Susan Meñez, Sison Escaño, Mary Clare, Nakanishi, Hiroshi, Kasai, Hideaki
Format:	Artikel
Sprache:	eng
Schlagworte:	bond breaking density functional theory electronic property methane
Online-Zugang:	Volltext
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