Open AccessSIZE EFFECTS IN THE D-BAND MODEL OF CO OXIDATION BY GOLD NANOPARTICLES
Author(s) -
N. N. Turaeva
Publication year - 2018
Publication title -
uzbek journal of physics
Language(s) - English
Resource type - Journals
ISSN - 2181-077X
DOI - 10.52304/.v20i4.98
Subject(s) - antibonding molecular orbital , catalysis , nanoparticle , fermi level , photochemistry , molecule , cluster (spacecraft) , colloidal gold , chemical physics , chemistry , nanomaterial based catalyst , materials science , computational chemistry , nanotechnology , physics , organic chemistry , electron , quantum mechanics , computer science , atomic orbital , programming language
The volcano-type size dependence of the extraordinary catalytic activity of gold nanoparticles in CO oxidation is discussed on the basis of combination of the d-band model, the jellium model of metal clusters and the role of Fermi level in catalytic activity. The reaction rate depends non-monotonically upon the size of nanoparticles, due to exponential dependences of adsorption of reagents and desorption of products on the differences of the Fermi level of the metal cluster and antibonding states of CO and CO2 molecules forming chemical bonds with the nanoparticle, respectively. The origin of activation of the CO molecules towards the CO oxidation reaction by gold nanocatalysts is discussed in frame of the vibronic theory of chemical reactions based on the vibronic connection between charge transfer and nuclear processes.