C-O Bond Scission of Methoxide on Pd Nanoparticles: A Density Functional Study | Sciact - CRIS-система Института катализа

C-O Bond Scission of Methoxide on Pd Nanoparticles: A Density Functional Study Научная публикация

Журнал

PCCP: Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084

Вых. Данные

Год: 2006, Том: 8, Номер: 20, Страницы: 2396-2401 Страниц : 6 DOI: 10.1039/b601695b

Ключевые слова

METHANOL DECOMPOSITION; SUPPORTED Pd; BASIS-SETS; Pd(111); ADSORPTION; CATALYSTS; DEHYDROGENATION; PALLADIUM; OXIDATION; XPS

Авторы

Yudanov Ilya V. ^1,2 , Neyman Konstantin M. ^3,4 , Rösch Notker ¹

Организации

1	Department Chemie, Technische Universität München, Garching, Germany
2	Boreskov Institute of Catalysis, 630090 Novosibirsk, Russia
3	Institució Catalana de Recerca i Estudis Avançats (ICREA), Barcelona, Spain
4	Departament de Química Física, Universitat de Barcelona, Barcelona, Spain

Информация о финансировании (5)

1	Российский фонд фундаментальных исследований	06-03-33020
2	Ministry of Economic Affairs and Digital Transformation	CTQ2005-08459-CO2-01
3	German Research Foundation
4	Government of Catalonia	2005SGR00697
5	Verband der Chemischen Industrie

C–O bond scission of methoxide species adsorbed at the surface of Pd nanoparticle was studied by DF calculations for the example of cuboctahedral Pd79. To investigate different locations of adsorbed intermediates as well as the transition state of C–O bond scission, a substrate model was used, which allows one to consider adsorbates without any local geometry restrictions. In contrast to reaction sites on the flat Pd(111) surface and on extended facets, scission of the C–O bond of methoxide at cluster edges is exothermic by ∼40 kJ mol−1 and the decomposition product CH3 is found to be stabilized there. However, the high calculated activation barrier, ∼140 mol−1, implies only a very slow reaction compared to dehydrogenation of CH3O.

Yudanov I.V. , Neyman K.M. , Rösch N.
C-O Bond Scission of Methoxide on Pd Nanoparticles: A Density Functional Study
PCCP: Physical Chemistry Chemical Physics. 2006. V.8. N20. P.2396-2401. DOI: 10.1039/b601695b WOS Scopus РИНЦ CAPlusCA OpenAlex

Поступила в редакцию:	3 февр. 2006 г.
Принята к публикации:	13 мар. 2006 г.
Опубликована online:	13 апр. 2006 г.

Web of science:	WOS:000237631100007
Scopus:	2-s2.0-33744729390
РИНЦ:	13518979
Chemical Abstracts:	2006:471129
Chemical Abstracts (print):	145:153260
OpenAlex:	W2072267718

БД	Цитирований
Web of science	22
Scopus	24
РИНЦ	24
OpenAlex	24