Altering the Activity of a Ni4 Catalyst for Propane Dehydrogenation Using a Nitrogen-Doped Graphene Support

Faculty Sponsor

Stan Zygmunt


Arts and Sciences


Physics and Astronomy

Presentation Type

Poster Presentation

Symposium Date

Summer 7-30-2018


Propane dehydrogenation (PDH) is used to produce propene, which is the primary building block for many commercial plastics. The catalyst used most commonly for this reaction is platinum. Due to a rising demand for propene, an alternative to platinum is being sought because of its high cost. For this purpose, we are performing a computational study of a 4-atom nickel cluster (Ni4) on a graphene support. We have calculated the propane binding energy, overall reaction energy, and activation energy for the first step of the PDH reaction, which we believe to be the rate-determining step. We have introduced varying numbers of nitrogen atoms into the graphene sheet to study the effect of nitrogen doping on the behavior of the Ni4 catalyst. We will attempt to find the dependence of the PDH activation energy on the propane binding energy and the reaction energy. The results will aid in the design of new potential catalysts for the PDH reaction.

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