Method of estimating chemical reactivity of nanoparticles

Abstract

The catalytic efficiency of supported catalysts containing metal nanoparticles is strongly related to the chemical softness at the surfaces of such nanoparticles. The chemical softness of a nanoparticle is obtained using results from Density Functional Theory modeling, an extended version of Embedded Atom Method modeling, and continuum modeling based on size and shape of the nanoparticle. A metal nanoparticle of a certain size and shape is first modeled using the extended EAM and EAM parameters that have been validated with results from DFT modeling, to obtain atomic energy densities at each atom location. The chemical softness value at each atom location is then calculated from the atomic energy densities and various parameters that are derived based on results from DFT modeling. The surface chemical softness value is derived from the local chemical softness values based on the geometry and atomistic structure of the metal nanoparticle.