Density functional theory investigation of catalytic processes relevant to environmental a pplications: metal oxides and molten metals

Date

2024-9-2

Author

Erbasan, Arda

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

164
views

808
downloads

Cite This

This thesis investigates the catalytic activities of metal oxides and molten metals for cleaner environmental applications using density functional theory (DFT). The thesis focuses on two scopes: the catalytic performances of Rh- and Ir- enriched ZnO single-atom catalysts (SACs) in the presence of impurities and CH4 pyrolysis in BiNiX (X = Cu, Al) molten metal alloy catalysts. The first part investigates the catalytic activity of Rh- and Ir- ZnO surfaces. The SACs are analyzed in detail with CO, O2, and O adsorption, charge analysis, and vibrational frequencies. The study contains the effects of Al, Cr, Cu, and Pd impurities, providing insights into optimizing the activity of the catalysts. The second part examines the reactivity descriptors of metal alloys and the reactivity of molten metal catalysts, particularly BiNiX (X = Cu, Al) alloys, in methane pyrolysis, which offers a cleaner alternative to traditional hydrogen production methods without CO2 emissions. First, we present a thorough investigation of d-band center and Bader charges for various molten metal alloys in different concentrations and geometries. Next, we investigate the impact of a third component, Cu and Al as a promoter, on the reactivity of Bi-Ni molten alloys. We meticulously develop and present an ab initio molecular dynamics-based protocol to provide a deeper understanding of reaction mechanisms in molten metals. This study aims to enhance the understanding and development of efficient, sustainable catalysts by providing a first principles approach. The methods developed in this study might be used in future research to analyze a more comprehensive range of promoters, enabling the design of more effective energy production systems.

Subject Keywords

Density functional theory, Ab inito molecular dynamics, Single-atom catalysts, Methane pyrolysis, Molten metal alloys

URI

https://hdl.handle.net/11511/111450

Collections

Graduate School of Natural and Applied Sciences, Thesis