Solvent effects in the liquid phase hydrodeoxygenation of methyl propionate over a Pd(1 1 1) catalyst model
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- 作者：Sina Behtash ; Jianmin Lu ; Eric Walker ; Osman Mamun ; Andreas Heyden ; heyden@cec.sc.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Solvent effects ; Organic esters ; Methyl propionate ; Palladium ; Density functional theory ; COSMO ; Decarbonylation ; Decarboxylation ; Microkinetic modeling
- 刊名：Journal of Catalysis
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：333
- 期：Complete
- 页码：171-183
- 全文大小：1638 K
文摘
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Decarbonylation favored over decarboxylation mechanism in all reaction environments.
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Solvents stabilize dehydrogenated propionate on Pd and facilitate decarboxylation.
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Propanoyl–methoxy type dissociations most rate controlling in liquid water.
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Dehydrogenation steps most rate controlling in liquid dioxane and vapor phase.
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Activity of Pd(1 1 1) lower in water than in 1,4-dioxane and vapor phase.