DFT Studies of Palladium Model Catalysts: Structure and Size Effects | Sciact - CRIS-система Института катализа

DFT Studies of Palladium Model Catalysts: Structure and Size Effects Обзор

Журнал

Journal of Cluster Science
ISSN: 1040-7278 , E-ISSN: 1572-8862

Вых. Данные

Год: 2011, Том: 22, Номер: 3, Страницы: 433-448 Страниц : 16 DOI: 10.1007/s10876-011-0392-4, 10.1002/chin.201208226

Ключевые слова

Density functional calculations, Nanocatalysts, Nanoparticles, Palladium

Авторы

Yudanov Ilya V. ¹ , Genest Alexander ² , Rösch Notker ²

Организации

1	Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences, Novosibirsk, Russia 630090
2	Department Chemie and Catalysis Research Center, Technische Universita¨t Mu¨nchen, 85747 Garching, Germany

Информация о финансировании (4)

1	Российский фонд фундаментальных исследований
2	Сибирское отделение Российской академии наук
3	German Research Foundation
4	Verband der Chemischen Industrie

An important task for theory is the multi-scale modeling of catalytic properties of nanocrystallites with sizes ranging from clusters of few metal atoms to particles consisting of 103–104 atoms. To explore catalytic properties of nanosized metal catalysts, we developed an approach based on three-dimensional symmetric model clusters of 1–2 nm (~100 metal atoms) with fcc structure, terminated by low-index surfaces. With this modeling technique one is able to describe at an accurate DFT level various catalytic and adsorption properties of metal nanoparticles in quantitative agreement with experimental studies of model catalysts deposited on thin oxide films. Metal nanocrystallites exhibit properties that can significantly vary with their size and shape.

Yudanov I.V. , Genest A. , Rösch N.
DFT Studies of Palladium Model Catalysts: Structure and Size Effects
Journal of Cluster Science. 2011. V.22. N3. P.433-448. DOI: 10.1007/s10876-011-0392-4, 10.1002/chin.201208226 WOS Scopus РИНЦ CAPlusCA OpenAlex

Поступила в редакцию:	19 апр. 2011 г.
Опубликована online:	30 июн. 2011 г.
Опубликована в печати:	1 сент. 2011 г.

Web of science:	WOS:000295328900010
Scopus:	2-s2.0-80053217967
РИНЦ:	20517652
Chemical Abstracts:	2011:1225959
Chemical Abstracts (print):	155:695490
OpenAlex:	W2045030917

БД	Цитирований
Web of science	38
Scopus	37
РИНЦ	40
OpenAlex	39