CO Oxidation on Positively and Negatively Charged Ag13 Nanoparticles

Utilizing density functional theory calculations and a modified kinetic model, we report the CO oxidation reactivity of negatively and positively charged isolated cuboctahedron (COh) and icosahedron (Ih) Ag-13 nanoparticles. Charging the nanoparticles modifies the electron distribution in the core and shell atoms as well as the structural stability of the Ag nanoparticles. During the reaction, Ih Ag13 nanoparticles can be easily deformed into an amorphous or COh structure, which is more stable than the Ih structure. However, it does not function well as a renewable catalyst. Although a neutral COh Ag13 nanoparticle exhibits relatively poor reactivity, the reactivity is enhanced significantly by excess electrons. This study provides fundamental insight into how the electronic and structural interaction between an oxide support and the supported nanoparticle affects the catalytic activity of the general nanocatalyst.