Effect of Al<sub>2</sub>O<sub>3</sub> support on the activation parameters of the C–C bond catalytic cleavage in propanoic acid

Effect of Al<sub>2</sub>O<sub>3</sub> support on the activation parameters of the C–C bond catalytic cleavage in propanoic acid

The effect of support on the activation parameters of C-C bond cleavage in a propanoic acid molecule was studied with DFT-PBE approach using the model of Pd9 cluster supported on (Al2O3)4 and (Al2O3)4(OH)2. Free activation energy is higher for Pd9/Al8O12 and Pd9/Al8O12(OH)2 (135-146 kJ∙mol-1 ) compa...

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Bibliographic Details
Main Authors:	R. S. Shamsiev, I. E. Sokolov, V. R. Flid
Format:	Article
Language:	Russian
Published:	MIREA - Russian Technological University 2014-12-01
Series:	Тонкие химические технологии
Subjects:	dft, pbe, с-с bond activation, propanoic acid, pd clusters, deoxygenation of carboxylic acids.
Online Access:	https://www.finechem-mirea.ru/jour/article/view/425
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