A Computational Study of Catalytic Dehydrogenation of Propane to Propene Using Transition Metal Atoms

Faculty Sponsor

Stan Zygmunt


Arts and Sciences


Physics & Astronomy

Presentation Type

Poster Presentation

Symposium Date

Summer 7-31-2017


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.

Biographical Information about Author(s)

The computational catalysis group this summer consists of 4 members who are all pursuing undergraduate degrees in physics or computer science. Michal Scherer-Berry (Sr.) and Daniel Dunevant (So.) are returning members to the group and have shared with us their experience and knowledge of the tools that we use to do our work. Chris Bean (Jr.) and Nick Lewis (Jr.) are new to the project. Michal and Chris are both VU students and heard about this project directly from the physics department, while Daniel and Nick are Ivy Tech students who heard about the project from an Ivy Tech Advisor. Under the advising of Professor Stan Zygmunt, the group has developed throughout the summer to become proficient at using the VASP program to calculate structures and energies of molecular systems.

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