Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface | Sciact - CRIS-система Института катализа

Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface Научная публикация

Журнал

The Journal of Physical Chemistry B
ISSN: 1520-6106 , E-ISSN: 1520-5207

Вых. Данные

Год: 1997, Том: 101, Номер: 15, Страницы: 2786-2792 Страниц : 7 DOI: 10.1021/JP962487X

Ключевые слова

CERAMIC INTERFACES; ELECTRONIC-STRUCTURE; OXIDE SURFACES; BASIS SETS; MGO; ENERGY; CLUSTERS; CU; CHEMISORPTION; APPROXIMATION

Авторы

Yudanov Ilya ^1,2 , Pacchioni Gianfranco ³ , Neyman Konstantin ¹ , Rösch Notker ¹

Организации

1	Lehrstuhl fur Theoretische Chemie, Technische Universitat Munchen, D-85747 Garching, Germany
2	Boreskov Institute of Catalysis, Russian Academy of Sciences, 630090 Novosibirsk, Russian Federation
3	Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Universita di Milano, Via Venezian 21, 20133 Milano, Italy

Информация о финансировании (6)

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

We report the results of nonrelativistic and relativistic gradient-corrected density functional calculations on the interaction of single transition metal atoms with the oxygen sites of the regular MgO(001) surface. The surface has been represented by stoichiometric clusters of ions embedded in large arrays of point charges. Two adsorption sites have been considered, the on-top adsorption on the oxide anion and the bridge adsorption over two adjacent oxide anions; on-top adsorption is found to be energetically preferred. The metal atoms considered are Cr, Mo, W; Ni, Pd, Pt; Cu, Ag, and Au. These adsorbates can be classified into two groups depending on the strength of the bond with the surface. Cu, Ag, Au, Cr, and Mo exhibit weak or very weak bonds of the order of one-third of an electronvolt; their interaction is due to polarization and dispersion with little mixing with the substrate orbitals. Ni, Pd, Pt, and W, on the other hand, form relatively strong bonds, of the order of 1 eV, with the oxide anions. This bond has a covalent polar nature with little charge transfer from the metal to the oxide. This is consistent with the fact that MgO is a wide gap insulator with very weak oxidizing power. The consequences of the different bonding mechanisms for the growth of metal particles on this oxide surface are discussed.

Yudanov I. , Pacchioni G. , Neyman K. , Rösch N.
Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface
The Journal of Physical Chemistry B. 1997. V.101. N15. P.2786-2792. DOI: 10.1021/JP962487X WOS Scopus РИНЦ CAPlusCA OpenAlex

Поступила в редакцию:	14 авг. 1996 г.
Принята к публикации:	9 окт. 1996 г.
Опубликована в печати:	1 апр. 1997 г.
Опубликована online:	10 апр. 1997 г.

Web of science:	WOS:A1997WT88900008
Scopus:	2-s2.0-0001598964
РИНЦ:	44912178
Chemical Abstracts:	1997:240549
Chemical Abstracts (print):	126:298047
OpenAlex:	W2953092346

БД	Цитирований
Web of science	262
Scopus	268
РИНЦ	261
OpenAlex	278