Adsorption of Cu4, Ag4 and Au4 Particles on the Regular MgO(0 0 1) Surface: A Density Functional Study Using Embedded Cluster Models | Sciact - CRIS-система Института катализа

Adsorption of Cu4, Ag4 and Au4 Particles on the Regular MgO(0 0 1) Surface: A Density Functional Study Using Embedded Cluster Models Научная публикация

Журнал

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

Вых. Данные

Год: 2006, Том: 417, Номер: 4-6, Страницы: 515-520 Страниц : 6 DOI: 10.1016/j.cplett.2005.10.080

Ключевые слова

Adsorption; Magnesia; Mathematical models; Negative ions; Probability density function; Silver

Авторы

Inntam Chan ¹ , Moskaleva Lyudmila V. ¹ , Yudanov Ilya V. ^1,4 , Neyman Konstantin M. ^2,3 , Rösch Notker ¹

Организации

1	Department Chemie, Technische Universität München, 85747 Garching, Germany
2	Institució Catalana de Recerca i Estudis Avançats (ICREA), 08010 Barcelona
3	Departament de Química Física, Universitat de Barcelona, 08028 Barcelona, Spain
4	Boreskov Institute of Catalysis, 630090 Novosibirsk, Russian Federation

Информация о финансировании (3)

1	Ministry of Economic Affairs and Digital Transformation
2	German Research Foundation
3	Verband der Chemischen Industrie

Cu4, Ag4, and Au4 species adsorbed on the regular MgO(0 0 1) surface are studied using a density functional method and cluster models embedded in an elastic polarizable environment. The structure of the coinage metal tetramers is only slightly distorted by adsorption on the oxide surface compared to the rhombic-planar arrangement in the gas phase. The most stable adsorption complexes of all three systems feature upright metal planar particles with the M4 moiety orthogonal to the surface and two metal atoms attached to surface oxygen anions. Au4 and Cu4 exhibit substantially stronger binding to the surface than Ag4.

Inntam C. , Moskaleva L.V. , Yudanov I.V. , Neyman K.M. , Rösch N.
Adsorption of Cu4, Ag4 and Au4 Particles on the Regular MgO(0 0 1) Surface: A Density Functional Study Using Embedded Cluster Models
Chemical Physics Letters. 2006. V.417. N4-6. P.515-520. DOI: 10.1016/j.cplett.2005.10.080 WOS Scopus РИНЦ CAPlusCA OpenAlex

Поступила в редакцию:	26 сент. 2005 г.
Принята к публикации:	15 окт. 2005 г.
Опубликована online:	7 нояб. 2005 г.
Опубликована в печати:	10 янв. 2006 г.

Web of science:	WOS:000234673500045
Scopus:	2-s2.0-29444434729
РИНЦ:	13507508
Chemical Abstracts:	2005:1356130
Chemical Abstracts (print):	144:261385
OpenAlex:	W2046720035

БД	Цитирований
Web of science	37
Scopus	36
РИНЦ	36
OpenAlex	33