NDLI: Comparative Analysis of Reactant and Product Adsorption Energies in the Selective Oxidative Coupling of Alcohols to Esters on Au(111)

Content Provider	Springer Nature Link
Author	Şezan, Selma Ustunel, Hande Karatok, Mustafa Vovk, Evgeny I. Shah, Asad A. Ozensoy, Emrah Toffoli, Daniele
Copyright Year	2016
Abstract	Gold-based heterogeneous catalysts have attracted significant attention due to their selective partial oxidation capabilities, providing promising alternatives for the traditional industrial homogeneous catalysts. In the current study, the energetics of adsorption/desorption of alcohols (CH$_{3}$OH/methanol, CH$_{3}$CH$_{2}$OH/ethanol, CH$_{3}$CH$_{2}$CH$_{2}$OH/n-propanol) and esters (HCOOCH$_{3}$/methyl formate, CH$_{3}$COOCH$_{3}$/methyl acetate, and CH$_{3}$COOCH$_{2}$CH$_{3}$/ethyl acetate) on a planar Au(111) surface was investigated in conjunction with oxidative coupling reactions by means of temperature programmed desorption (TPD) and dispersion-corrected density functional theory (DFT) calculations. The results reveal a complex interplay between inter-molecular and surface-molecule interactions, both mediated by weak van der Waals forces, which dictates their relative stability on the gold surface. Both experimental and theoretical adsorption/desorption energies of the investigated esters are lower than those of the alcohols from which they originate through oxidative coupling reactions. This result can be interpreted as an important indication in favor of the selectivity of Au surfaces in alcohol oxidative coupling/partial oxidation reactions, allowing facile removal of partial oxidation products immediately after their generation preventing their complete oxidation to higher oxygenates.
Starting Page	1383
Ending Page	1393
Page Count	11
File Format	PDF
ISSN	10225528
Journal	Topics in Catalysis
Volume Number	59
Issue Number	15-16
e-ISSN	15729028
Language	English
Publisher	Springer US
Publisher Date	2016-07-22
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Density functional theory van der Waals Adsorption energy Partial oxidation Alcohols Heterogeneous catalyst Catalysis Physical Chemistry Pharmacy Industrial Chemistry/Chemical Engineering Characterization and Evaluation of Materials
Content Type	Text
Resource Type	Article
Subject	Chemistry Catalysis

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