Date of Award
Fall 2022
Document Type
Dissertation
Degree Name
Doctor of Philosophy (PhD)
Department
Chemistry
First Advisor
Batista, Victor
Abstract
Catalytic surfaces are essential for our daily life, from cracking crude oil for automobiles to producing ammonia as a fertilizer. To have a better understanding of heterogenous catalytic reactions, three different types of catalytic surfaces are computationally investigated in this thesis: metal oxide catalytic surfaces for methane oxidation, a heterogenized catalyst on a metal surface for carbon dioxide reduction, and high-Miller index crystal surfaces for chiral chromatography. The computational investigations are supported by experimental evidence; in situ diffused reflectance infrared fourier transform spectroscopy (DRIFTS) revealed the reaction mechanism underlying methane oxidation on hematite (110) surfaces, and sum-frequency generation (SFG) spectroscopy determined the orientation of disulfide-substituted rhenium bipyridyl complexes bound to gold electrodes for CO2 reduction. A chiral chromatography discovery pipeline, including in-house material surface builder and molecule surface docking programs, is also introduced in this thesis, which can lay the groundwork for future investigations of catalytic surfaces.
Recommended Citation
Guo, Facheng, "Computational Investigations of Catalytic Surfaces: Methane Oxidation, Carbon Dioxide Reduction, and Chiral Chromatography" (2022). Yale Graduate School of Arts and Sciences Dissertations. 763.
https://elischolar.library.yale.edu/gsas_dissertations/763
