The influence of surface oxygen and hydroxyl groups on the dehydrogenation of ethylene, acetic acid and hydrogenated vinyl acetate on pure Pd(100): A DFT study

•All dehydrogenation reactions in vinyl acetate synthesis on Pd(100) were studied.•The energy barriers of the transition state of the three reactions were calculated.•The influence of surface Os and OHs on all dehydrogenation actions was discussed. On the basis of a Langmuir–Hinshelwood-type mechani...

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Veröffentlicht in:	Applied surface science 2016-12, Vol.388, p.455-460
Hauptverfasser:	Huang, Yanping, Dong, Xiuqin, Yu, Yingzhe, Zhang, Minhua
Format:	Artikel
Sprache:	eng
Schlagworte:	Acetic acid Activation energy Dehydrogenation Density functional theory Ethylene Hydrogenated vinyl acetate Hydroxyl Hydroxyl groups Surface chemistry Surface oxygen Vinyl acetate
Online-Zugang:	Volltext
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