Graduation Year

2022

Document Type

Thesis

Degree

M.S.M.S.E.

Degree Name

MS in Materials Science and Engineering (M.S.M.S.E)

Degree Granting Department

Engineering

Major Professor

Venkat Bhethanabotla, Ph.D.

Co-Major Professor

John Kuhn, Ph.D.

Committee Member

Scott Campbell, Ph.D.

Keywords

Ab Initio, Oxygen Vacancy Formation Energy, Silica-Support Perovskite

Abstract

Global warming is increasingly obvious, and the reduction of greenhouse gases is an effective way to heal. Increasing the efficiency of catalysts that is applied in the industry can significantly reduce the emission of greenhouse gases. Reverse water gas shift chemical looping (RWGS-CL) is a promising reaction to convert CO2 to CO. La0.5Ba0.5FeO3 (LBF) is a good candidate for RWGS-CL, which shows increased conversion yield when supported on silica. This research focuses on identifying the mechanism of RWGS-CL via silica-supported LBF by exploring the oxygen vacancy formation energy (EO-vac). Density Functional Theory (DFT) is a powerful computational method to solve multi-body problems, which is used in this study. This thesis first introduces the fundamental background for RWGS-CL, DFT, materials surface, bulk materials, and Python applied to computational materials, and the second part illuminates a possible mechanism of surface reconstruction for the LBF upon supporting it on silica. Details of the application of DFT to study the structural stability and calculation of EO-vac are then given. Results show that silica supports La0.5Ba0.5FeO3 by exposing (111) plane of cubic perovskite. The approach presented in this thesis can be adapted to other materials for carbon dioxide reduction via RWGS-CL, and to other materials problems. The Python code for data collection, processing, and analysis is presented in the appendix of this thesis.

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