Adsorption of Pd Atoms and Pd4 Clusters on the MgO(001) Surface: A Density Functional Study | Sciact - CRIS-система Института катализа

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

Журнал

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

Вых. Данные

Год: 1997, Том: 275, Номер: 3-4, Страницы: 245-252 Страниц : 8 DOI: 10.1016/S0009-2614(97)00772-0

Ключевые слова

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

Авторы

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

Организации

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

Информация о финансировании (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 OpenAlex CAPlusCA

Поступила в редакцию:	16 июн. 1997 г.
Принята к публикации:	30 июн. 1997 г.
Опубликована в печати:	29 авг. 1997 г.
Опубликована online:	8 апр. 1998 г.

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

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