Hydrogen Activation on Silver: A Computational Study on Surface and Subsurface Oxygen Species | Sciact - CRIS-система Института катализа

Hydrogen Activation on Silver: A Computational Study on Surface and Subsurface Oxygen Species Научная публикация

Журнал

The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455

Вых. Данные

Год: 2008, Том: 112, Номер: 5, Страницы: 1628-1635 Страниц : 8 DOI: 10.1021/jp0765190

Ключевые слова

Aldehydes; Catalysts; Computational methods; Hydrogenation; Oxygen

Авторы

Mohammad Amjad B. ¹ , Yudanov Ilya V. ^1,2 , Lim Kok Hwa ^1,3 , Neyman Konstantin M. ^4,5 , Rösch Notker ¹

Организации

1	Department Chemie, Theoretische Chemie, Technische UniVersitat Munchen, 85747 Garching, Germany
2	Boreskov Institute of Catalysis, Russian Academy of Sciences, 630090 Novosibirsk, Russia
3	School of Chemical and Biomedical Engineering, Nanyang Technological University, Singapore 639798
4	Institucio Catalana de Recerca i Estudis Avancats (ICREA), 08010 Barcelona
5	Departament de Quımica Fısica & Institut de Quımica Teorica i Computacional, Universitat de Barcelona, 08028 Barcelona, Spain

Информация о финансировании (7)

1	Российский фонд фундаментальных исследований	06-03-33020
2	Ministry of Economic Affairs and Digital Transformation	CTQ2005-08459-CO2-01
3	Ministry of Economic Affairs and Digital Transformation	UNBA05-33- 001
4	German Research Foundation
5	Government of Catalonia	2005PEIR 0051/69
6	Government of Catalonia	2005SGR00697
7	Verband der Chemischen Industrie

Clean silver is known to be inert toward H2 dissociation. Nevertheless, silver catalysts recently have been found to exhibit a noteworthy selectivity in the hydrogenation of unsaturated aldehydes to unsaturated alcohols. Experimental studies indicate that pretreatment in oxygen atmosphere activates the catalyst. To examine the role of oxygen in activation of hydrogenation catalysts, we carried out a density functional study on periodic slab models of H2 dissociation at various oxygen species on silver surfaces, including subsurface oxygen. According to our calculations all oxygen forms under scrutiny promote dissociation of molecular hydrogen. With hydrogenation reactions in mind, we discuss a mechanism according to which an oxygen species, before it desorbs as a water molecule, produces one or two active hydrogen atoms on a metal terrace.

Mohammad A.B. , Yudanov I.V. , Lim K.H. , Neyman K.M. , Rösch N.
Hydrogen Activation on Silver: A Computational Study on Surface and Subsurface Oxygen Species
The Journal of Physical Chemistry C. 2008. V.112. N5. P.1628-1635. DOI: 10.1021/jp0765190 WOS Scopus РИНЦ CAPlusCA OpenAlex

Поступила в редакцию:	14 авг. 2007 г.
Принята к публикации:	2 нояб. 2007 г.
Опубликована online:	15 янв. 2008 г.
Опубликована в печати:	1 февр. 2008 г.

Web of science:	WOS:000252814800048
Scopus:	2-s2.0-39649086514
РИНЦ:	13580514
Chemical Abstracts:	2008:58003
Chemical Abstracts (print):	148:107083
OpenAlex:	W1973165906

БД	Цитирований
Web of science	40
Scopus	42
РИНЦ	42
OpenAlex	47