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

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

Конференция

EuropaCat-XII: 12th European Congress on Catalysis “Catalysis: Balancing the use of fossil and renewable resources”
30 авг. - 4 сент. 2015 , Казань

Журнал

Topics in Catalysis
ISSN: 1022-5528 , E-ISSN: 1572-9028

Вых. Данные

Год: 2016, Том: 59, Номер: 15, Страницы: 1383-1393 Страниц : 11 DOI: 10.1007/s11244-016-0660-5

Авторы

Şenozan Selma ¹ , Ustunel Hande ¹ , Karatok Mustafa ² , Vovk Evgeny I. ^2,3 , Shah Asad A. ² , Ozensoy Emrah ² , Toffoli Daniele ⁴

Организации

1	Department of Physics, Middle East Technical University, Dumlupinar Bulvari 1, 06800 Ankara, Turkey
2	Department of Chemistry, Bilkent University, 06800 Bilkent, Ankara, Turkey
3	Boreskov Institute of Catalysis, Novosibirsk, Russian Federation 630090
4	Dipartimento di Scienze Chimiche e Farmaceutiche, Universita` degli Studi di Trieste, Via L. Giorgieri 1, 34127 Trieste, Italy

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 (CH3OH/methanol, CH3CH2OH/ethanol, CH3CH2CH2OH/n-propanol) and esters (HCOOCH3/methyl formate, CH3COOCH3/methyl acetate, and CH3COOCH2CH3/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.

Şenozan S. , Ustunel H. , Karatok M. , Vovk E.I. , Shah A.A. , Ozensoy E. , Toffoli D.
Comparative Analysis of Reactant and Product Adsorption Energies in the Selective Oxidative Coupling of Alcohols to Esters on Au(111)

Topics in Catalysis. 2016. V.59. N15. P.1383-1393. DOI: 10.1007/s11244-016-0660-5 WOS Scopus РИНЦ CAPlusCA OpenAlex Sciact

Полный текст от издателя

Опубликована online:	22 июл. 2016 г.
Опубликована в печати:	1 сент. 2016 г.

Web of science:	WOS:000382849100013
Scopus:	2-s2.0-84984906710
РИНЦ:	27570475
Chemical Abstracts:	2016:1246602
Chemical Abstracts (print):	165:348449
OpenAlex:	W2502101674
Sciact:	19917

БД	Цитирований
Scopus	3
OpenAlex	3