Abstract: Transition metal nanoparticles attract the growing interest due to their unique properties as magnetic, optical and catalytic materials. An important task for theory is the multi-scale modeling of nanocrystallites with the size ranging from small clusters to particles consisting of thousands of atoms. The modeling strategy based on three-dimensional symmetric Pd clusters terminated by low-index surfaces [1,2] allows calculations of catalytic reactions on particles with a diameter of 1-2 nm at an efficient DFT level [3]. Moreover, the results obtained for particles of about 100 atoms can be used to predict the adsorption and catalytic properties of larger particles using the scaling relations.

Cite: Yudanov I.V. , Zilberberg I.L.
Catalytic Activity of Metal Nanocrystallites: DFT Studies of Structure Sensitivity and Particle Size Effects
The Fifth International Symposium on Methods and Applications of Computational Chemistry (MACC-5) 01-05 Jul 2013