Heterogeneous Catalysts Characterization
This project is currently supported by the US Department of Energy through CANTEC.
Mr. Brian Morrow is responsible for advancements in this research.
Rationale
Environmental concerns, increasing waste-disposal costs, and decreasing raw-materials availability are strongly affecting the science of catalysis. While its main focus in the 20 th Century was generating more product (and byproducts) per unit time ( i.e ., activity), that in the 21 st Century is ultimate 100% selectivity ( i.e ., no traces of byproducts). Times are mature to achieve this dream as a tangible success for generations yet to come.
Our approach consists of developing a fundamental understanding of the physical mechanisms that determine the morphological properties of metal nanoparticles (the catalysts) on various solids. We showed that the features of the soid support determines the morphology of supported metal nanoparticles (in particular bi-metallic ones). We are now applying ab initio density functional theory to sample the vibration frequency of probe molecules (i.e., CO) adsorbed on various active sites. This information is crucial for the experimental characterization of supported nanoparticles.