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
|| Yudanov Ilʹya Valerʹevich
, Zilberberg Igor Leonidovich
Boreskov Institute of Catalysis SB RAS
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 . 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.