ChemInform Abstract: Reaction Pathways of Biomass‐Derived Oxygenates over Metals and Carbides: From Model Surfaces to Supported Catalysts

Xiong, Ke; Vlachos, Dionisios G.; Chen, Jingguang G.

doi:10.1002/chin.201526286

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2017

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“…This means that all the side reactions deriving from the C−O bond scission have to be suppressed to avoid alkane formation while dehydrogenation and decarbonylation should be promoted. 8,9 Various exper-imental and theoretical studies concerning the decomposition of alcohols and polyols 10 on Pd surfaces are reported in the literature. 7,11 − 19 As an example, Shekar and Barteau found that ethanol decomposes on both Pd(111) and (110) surfaces via dehydrogenation and decarbonylation steps, without any evidence of C−O scissions.…”

Section: ■ Introductionmentioning

confidence: 99%

Graph-Based Analysis of Ethylene Glycol Decomposition on a Palladium Cluster

et al. 2017

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The ethylene glycol, CH2OH-CH2OH, decomposition mechanism, occurring on a subnanometric palladium cluster shaped by 12 atoms, was investigated by means of density functional theory. Different reaction routes were identified leading to H2 and CO. The whole reaction network was analyzed, framing the results within the graph theory. The possible decomposition pathways were discussed and compared, allowing one to draw a whole picture of all the parallel, possibly competitive, routes that starting from CH2OH-CH2OH originate H2 and CO

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Section: ■ Introductionmentioning

confidence: 99%