Nanostellar, Inc.

Ligen Wang

Mats Larsson

Xianghong Hao

Jifei Jia

Juan Cai

Cetin Kilic

Jonathan W Woo

Jangsuk Hyun

The catalytic efficiency of supported catalysts containing metal nanoparticles is strongly related to the chemical softness at the surfaces of such nanoparticles. Supported catalysts containing platinum nanoparticles having average surface softness values (expressed in scaled units ranging from 0 to 1) between 0.07198 and 0.09247 exhibit high catalytic efficiency. The catalytic efficiency of such platinum nanoparticles for CO oxidation, expressed as the turn-over frequency (TOF), was observed to be on or above 0.03062 s. The supported catalysts containing platinum nanoparticles with tighter average surface softness ranges exhibit even higher catalytic efficiencies. The TOF for CO oxidation of platinum nanoparticles having average surface softness values between 0.08031 and 0.08679 was observed to be on or above 0.06554 s.

Supported catalysts having platinum particles

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.

Method of estimating chemical reactivity of nanoparticles

Growing community of inventors

Palo Alto, CA, United States of America

Ligen Wang