Adsorption of Carbon on Pd Clusters of Nanometer Size: A First-Principles Theoretical Study | Sciact - CRIS-система Института катализа

Adsorption of Carbon on Pd Clusters of Nanometer Size: A First-Principles Theoretical Study Научная публикация

Журнал

Journal of Chemical Physics
ISSN: 0021-9606 , E-ISSN: 1089-7690

Вых. Данные

Год: 2005, Том: 122, Номер: 17, Страницы: 174705/1-174705/9 Страниц : 9 DOI: 10.1063/1.1888385

Ключевые слова

DENSITY-FUNCTIONAL THEORY; BOND-LENGTH; BASIS-SETS; ENERGY; CO; NANOPARTICLES; MOLECULES; ATOMS; APPROXIMATION; ENERGETICS

Авторы

Neyman Konstantin M. ^1,2 , Inntam Chan ³ , Gordienko Alexei B. ⁴ , Yudanov Ilya V. ⁵ , Rösch Notker ³

Организации

1	Institució Catalana de Recerca i Estudis Avançats (ICREA), 08010 Barcelona, Spain
2	Departament de Química Física i Centre especial de Recerca en Química Teòrica, Universitat de Barcelona i Parc Cientific de Barcelona, 08028 Barcelona, Spain
3	Department Chemie, Technische Universität München, 85747 Garching, Germany
4	Department of Physics, Kemerovo State University, 650043 Kemerovo, Russia
5	Boreskov Institute of Catalysis, Russian Academy of Sciences, 630090 Novosibirsk, Russia

Информация о финансировании (2)

1	German Research Foundation
2	Verband der Chemischen Industrie

Adsorbed atomic C species can be formed in the course of surface reactions and commonly decorate metal catalysts. We studied computationally C adsorption on Pd nanoclusters using an all-electron scalar relativistic density functional method. The metal particles under investigation, Pd55Pd55, Pd79Pd79, Pd85Pd85, Pd116Pd116, Pd140Pd140, and Pd146Pd146, were chosen as fragments of bulk Pd in the form of three-dimensional octahedral or cuboctahedral crystallites, exposing (111) and (100) facets as well as edge sites. These cluster models are shown to yield size-converged adsorption energies. We examined which surface sites of these clusters are preferentially occupied by adsorbed C. According to calculations, surface C atoms form strongly adsorbed carbide species (with adsorption energies of more than 600kJmol−1600kJmol−1) bearing a significant negative charge. Surface sites allowing high, fourfold coordination of carbon are overall favored. To avoid effects of adsorbate-adsorbate interaction in the cluster models for carbon species in the vicinity of cluster edges, we reduced the local symmetry of selected adsorption complexes on the nanoclusters by lowering the global symmetry of the nanocluster models from point group OhOh to D4hD4h. On (111) facets, threefold hollow sites in the center are energetically preferred; adsorbed C is calculated to be slightly less stable when displaced to the facet borders.

Neyman K.M. , Inntam C. , Gordienko A.B. , Yudanov I.V. , Rösch N.
Adsorption of Carbon on Pd Clusters of Nanometer Size: A First-Principles Theoretical Study
Journal of Chemical Physics. 2005. V.122. N17. P.174705/1-174705/9. DOI: 10.1063/1.1888385 WOS Scopus РИНЦ OpenAlex CAPlusCA

Поступила в редакцию:	27 окт. 2004 г.
Принята к публикации:	16 февр. 2005 г.
Опубликована в печати:	1 мая 2005 г.
Опубликована online:	3 мая 2005 г.

≡ Web of science:	WOS:000229064600044
≡ Scopus:	2-s2.0-18744363415
≡ РИНЦ:	13485777
≡ OpenAlex:	W1985061132
≡ Chemical Abstracts:	2005:444236
≡ Chemical Abstracts (print):	143:139915

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≡ Scopus	34	Сбор данных от 22.02.2026
≡ РИНЦ	35	Сбор данных от 22.02.2026
≡ OpenAlex	35	Сбор данных от 22.02.2026