Arts and Sciences
Physics & Astronomy
Our research seeks to determine the propane dehydrogenation (PDH) reaction pathways using various transition-metal cluster catalysts. We are studying the first step of the reaction, in which a C-H bond is broken. This has been previously shown to be the rate-limiting step of the PDH reaction. We are calculating the PDH activation energy (Ea) using the Vienna Ab-Initio Simulation Package (VASP) in conjunction with the nudged elastic band algorithm. Thus far, we have studied Pt, Ta, and Ni clusters ranging in size from 2-10 atoms. Our goal is to better understand the dependence of Ea on metal type and cluster size.
Bradash, Sarah E.; Hoisington, Andrew D.; Zygmunt, Stan A.; and Fadel, Louis, "Propane Dehydrogenation Using Transition Metal Cluster Catalysts" (2019). Summer Interdisciplinary Research Symposium. 58.