C-O Bond Scission of Methoxide on Pd Nanoparticles: A Density Functional Study | Sciact - CRIS-system of Boreskov Institute of Catalysis

C-O Bond Scission of Methoxide on Pd Nanoparticles: A Density Functional Study Full article

Journal

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

Output data

Year: 2006, Volume: 8, Number: 20, Pages: 2396-2401 Pages count : 6 DOI: 10.1039/b601695b

Tags

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

Authors

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

Affiliations

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

Funding (5)

1	Russian Foundation for Basic Research	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 ANCAN OpenAlex

Submitted:	Feb 3, 2006
Accepted:	Mar 13, 2006
Published online:	Apr 13, 2006

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

DB	Citing
Web of science	22
Scopus	24
Elibrary	24
OpenAlex	24