DFT Studies of Palladium Model Catalysts: Structure and Size Effects

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 10(3)-10(4) atoms. To explore catalytic properties of nanosized metal catalysts, we developed an approach based on three-dimensional symmetric model clusters of 1-2 nm (similar to 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.     «

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 10(3)-10(4) atoms. To explore catalytic properties of nanosized metal catalysts, we developed an approach based on three-dimensional symmetric model clusters of 1-2 nm (similar to 100 metal atoms) with fcc structure, terminated by low-index surfaces. With this modeling technique one is able to describe at an accurate D...     »

ISI Document Delivery No.: 826CL Times Cited: 4 Cited Reference Count: 85 Yudanov, Ilya V. Genest, Alexander Roesch, Notker Deutsche Forschungsgemeinschaft; Fonds der Chemischen Industrie; Russian Foundation for Basic Research; Siberian Branch of the Russian Academy of Sciences This work was supported in part by Deutsche Forschungsgemeinschaft, Fonds der Chemischen Industrie, the Russian Foundation for Basic Research, and the Siberian Branch of the Russian Academy of Sciences. We also acknowledge a generous allotment of computer time at Leibniz-Rechenzentrum Munchen. 4 Springer/plenum publishers New york     «

ISI Document Delivery No.: 826CL Times Cited: 4 Cited Reference Count: 85 Yudanov, Ilya V. Genest, Alexander Roesch, Notker Deutsche Forschungsgemeinschaft; Fonds der Chemischen Industrie; Russian Foundation for Basic Research; Siberian Branch of the Russian Academy of Sciences This work was supported in part by Deutsche Forschungsgemeinschaft, Fonds der Chemischen Industrie, the Russian Foundation for Basic Research, and the Siberian Branch of the Russian Academy of Sciences. We also acknowl...     »