Combined Experimental and Theoretical Investigations of Nanoscale Structure-Activity Relationships for Fuel Cell Applications
EMSL Project ID
44720
Abstract
The proposed work will advance the understanding of metallic nanoparticle catalysts through direct comparison of experimental data and the results of quantum chemistry calculations. This will be accomplished by validating the experimental and theoretical results through rigorous comparison of carefully chosen systems where direct comparison in possible. The work will focus on a family of pure platinum and metallic core-platinum shell nanoparticles that will be synthesized with tightly-controlled size, shape and composition. Though these results are of considerable interest in their own right as catalytic materials, we will use these results to validate the use of the condensed Fukui function as a predictor of localized chemical reactivity in metallic nanoparticle systems. Additionally, we will functionalize the nanoparticles and study their properties using the same combined experimental and theoretical approach. Observables such as vibrational frequencies and chemical/Knight shifts are amenable to computation and will be studied experimentally. The proposed work will establish the condensed Fukui function as a powerful tool aiding in the rational design of new metallic nanoparticle catalysts.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2011-10-01
End Date
2014-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members