Graphene-Supported Ni4 Catalysts for Propane Dehydrogenation

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. 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