A Computational Study of Catalytic Dehydrogenation of Propane to Propene Using Transition Metal Atoms
Arts and Sciences
Physics & Astronomy
Developing more reactive and selective catalysts for petrochemical refining, specifically the dehydrogenation of propane to form propylene, is extremely important for the US and global economy. Studies have suggested that catalysts incorporating single transition metal (TM) atoms may have superior properties to those of the bulk TM. Our work uses computational methods to explore the reactivity and properties of the single TM atoms as catalysts for the propane dehydrogenation reaction. Calculating the complete reaction pathway is very time consuming, so we are looking for simple properties of TM atoms that might be correlated with the activation energies that we have calculated for the rate-limiting step of the reaction. Such a descriptor property, if it exists, would allow us to better predict catalytic activity and would reduce the time needed to identify improved catalysts for this reaction. We have investigated possible correlations between the activation energy and the electron affinity, ionization energy and the hydrogen binding energy of the various TM atoms. Furthermore, we observed that for some TM atoms the lowest energy reaction pathway involved a change in the spin state of the system.
Bean, Chris; Dunevant, Daniel; Lewis, Nick; Scherer-Berry, Michal; and Zygmunt, Stan, "A Computational Study of Catalytic Dehydrogenation of Propane to Propene Using Transition Metal Atoms" (2017). Summer Interdisciplinary Research Symposium. 6.