Cho, Kyeongjae2021-12-082021-12-082021-052021-05-04May 2021https://hdl.handle.net/10735.1/9297Catalysis is largely important to many processes and aspects of modern technology. Catalysts have crucial roles in chemical synthesis, energy applications from pollution control to liquid fuel refining, and deposition and material growth. As the computers systems and software scales, computational modeling becomes an increasingly effective tool. Without modern computational methods, reaction processes can be slow and difficult to understand as more conventional trial and error methods can be inefficient. To understand these mechanisms that drive the catalytic reactions and aid in the design of new catalysts, density functional theory (DFT) was used in conjunction with experimental techniques to characterize catalytic reactions. In this study DFT is used to elucidate a rationale for surface-gas interaction in a way that give consistent and reliable predictions for catalytic processes. Additionally, the deposition of Co and Ru on various surfaces is investigate along with the role of reactants. These precursors are shown to interact uniquely with different surfaces, where different environmental chemistries allow specific surfaces to act as efficient catalysts facilitating low temperature decomposition when compared to others. We further explain these mechanisms along with a rationale for selective precursor design.application/pdfenHeterogeneous catalysisDensity functionalsOxidationAtomic layer depositionThesis2021-12-08