Screening Single-Atom Catalysts for Propane Dehydrogenation
Arts and Sciences
Physics and Astronomy
Recent interest in so-called single-atom catalysts raises the question of how single transition metal atoms differ in reactivity from small atomic clusters and bulk systems. As a first step toward more extensive modeling of propane dehydrogenation catalysis by transition metal atoms on a graphene support, we have studied the interaction of transition metal atoms with propane using density functional theory as implemented in the VASP program. The climbing-image nudged elastic band algorithm was used to identify the minimum energy pathway for the rate-limiting step of this reaction. We compared the calculated activation energies for this reaction step with simple properties of the transition metal atoms, such as electron affinity and ionization energy, that might be correlated with the activation energies. While certain atoms stand out as promising catalysts, this survey reveals other interesting properties of this reaction, such as spin state changes, that merit further study.
Bean, Christopher and Zygmunt, Stan, "Screening Single-Atom Catalysts for Propane Dehydrogenation" (2018). Symposium on Undergraduate Research and Creative Expression (SOURCE). 693.