Date of Award
Chemical and Biomolecular Engineering
In this report, we looked at characterizing the effect of the support (MoC) for the water gas shift (WGS) environment. The single-atom catalyst analyzed was platinum supported in molybdenum carbide. The primary focus of this report was CO* because of the strong interest in using the WGS reaction to convert CO* contamination. All calculations were performed using the density functional theory (DFT) method. We analyzed the binding energies for the different adsorbates, with a special emphasis on CO and charges of the support. We compared our results to Pt/Al2O3 support. We observed that the support, specifically MoC participates in the WGS reaction.
McGee, Kathryn, "Characterizing the Influence of the MoC Support for the Pt Single Atom Catalyst for the Water Gas Shift Reaction" (2023). Honors College Theses. 25.