Computational Screening of Sub-nanometer Transition Metal Clusters for Catalytic Activity
Physics and Astronomy
When searching for a more efficient way to dehydrogenate propane into propene, the use of sub-nanometer transition metal alloy clusters as catalysts may be a possible solution. We have used the computational quantum mechanics program VASP to calculate the structures and energies of four-atom transition metal cluster alloys and the complexes they form with propane and propene. Since the d-band model has been used to correlate the d-band center with catalytic activity for transition metal surfaces and nanometer-sized clusters, we have also calculated the d-band center and molecular binding energies for these four-atom clusters. We hope to use this method for an efficient screening of possible alloy clusters for desirable catalytic properties. Results are presented for four-atom alloy clusters of Ni-Ga and Ni-Zn and tentative conclusions are drawn about their suitability as propane dehydrogenation catalysts.
Roeback, Michael, "Computational Screening of Sub-nanometer Transition Metal Clusters for Catalytic Activity" (2015). Symposium on Undergraduate Research and Creative Expression (SOURCE). 486.