Investigating the Viability of a γ-Al2O3 Support on Catalytic Propane Dehydrogenation Using Transition Metal Clusters
Arts and Sciences
Recent studies of the reactivity of single atoms and small atomic clusters has created interest in the effect of different support materials on the effectiveness of transition metals as catalysts for propane dehydrogenation. As a continuation of previous work carried out in the Summer of 2017 and Spring of 2018, I will utilize density functional theory as implemented in the VASP program to model an Alumina (Al2O3) surface. Then building on previous work, I will use the surface as a support for single transition metal (TM) atoms and small TM clusters and will use the climbing-image nudged elastic band (CI-NEB) algorithm in order to calculate the minimum energy pathway for the reaction. I will then compare the calculated activation energy with both the unsupported systems as well as the graphene-supported systems to determine the effect of the support material on their relative suitability for propane dehydrogenation.
Bean, Christopher, "Investigating the Viability of a γ-Al2O3 Support on Catalytic Propane Dehydrogenation Using Transition Metal Clusters" (2019). Symposium on Undergraduate Research and Creative Expression (SOURCE). 779.