Adsorption of Pd Atoms and Pd4 Clusters on the MgO(001) Surface: A Density Functional Study | Sciact - CRIS-system of Boreskov Institute of Catalysis

Adsorption of Pd Atoms and Pd4 Clusters on the MgO(001) Surface: A Density Functional Study Full article

Journal

Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448

Output data

Year: 1997, Volume: 275, Number: 3-4, Pages: 245-252 Pages count : 8 DOI: 10.1016/S0009-2614(97)00772-0

Tags

PALLADIUM CLUSTERS; MGO SURFACES; MGO(100); INTERFACE; GROWTH; AG/MGO(001); PARTICLES; ENERGIES; CO

Authors

Yudanov Ilya V. ^1,2 , Vent Stefan ¹ , Neyman Konstantin ¹ , Pacchioni Gianfranco ³ , Rösch Notker ¹

Affiliations

1	Lehrstuhlfiir Theoretische Chemie, Technische Universitiit Mfinchen, D-85747 Garching, Germany
2	Boreskov Institute of Catalysis, 630090 Novosibirsk, Russian Federation
3	Dipartimento di Scienza dei Materiali, Universita' di Milano, eia Emanueli 15, 20126 Milan, Italy

Funding (6)

1	German Academic Exchange Service
2	German Research Foundation
3	International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union	93-1876-ext
4	Verband der Chemischen Industrie
5	Fondazione Crui
6	Bayerischer Forschungsverbund Katalyse

We performed gradient-corrected density functional calculations on the adsorption of Pd atoms and Pd4 clusters on the MgO(001) surface. The surface was represented by clusters embedded in point charge arrays and total ion model potentials. Pd atoms adsorb on top of the O ions with a binding energy of 0.9±0.1 eV and a distance of 2.2 Å. A Pd4 square cluster is almost perfectly accommodated to the MgO substrate, suggesting a preference for pseudomorphic growth of large Pd particles. PdPd distances are substantially elongated compared to the bulk metal, in agreement with observations on small supported Pd clusters.

Yudanov I.V. , Vent S. , Neyman K. , Pacchioni G. , Rösch N.
Adsorption of Pd Atoms and Pd4 Clusters on the MgO(001) Surface: A Density Functional Study
Chemical Physics Letters. 1997. V.275. N3-4. P.245-252. DOI: 10.1016/S0009-2614(97)00772-0 WOS Scopus РИНЦ ANCAN OpenAlex

Submitted:	Jun 16, 1997
Accepted:	Jun 30, 1997
Published print:	Aug 29, 1997
Published online:	Apr 8, 1998

Web of science:	WOS:A1997XV88700018
Scopus:	2-s2.0-0031590112
Elibrary:	13275252
Chemical Abstracts:	1997:601471
Chemical Abstracts (print):	127:337137
OpenAlex:	W1969510306

DB	Citing
Web of science	88
Scopus	87
Elibrary	85
OpenAlex	90