Keywords
DFT, SAC, molecular switch, WGS reaction, Kagome Lattices, surface science
Abstract
The dissertation explores the electronic structures induced by the adsorption of atoms and molecules on surfaces. It focuses on the physical and chemical properties of dispersed metal atom sites on oxide surfaces and the formation of novel molecular structures at hybrid organic-inorganic interfaces. The study uses density functional theory (DFT) calculations to simulate atomic-scale behaviors and aims to contribute to understanding reaction mechanisms and enhancing catalytic activity. Part one investigates the local environments of single platinum atoms on a cerium oxide surface by analyzing their physical and electronic properties. The next part studies the local environments of single platinum atoms dispersed on a cerium oxide surface. Part two compares the water-gas shift reaction for a platinum atom coordinated with a 10-phenanthroline-5,6-dione ligand on titanium oxide with that on a single platinum atom on a titanium oxide surface. It investigates the effect of vacancies in titanium oxide on the electronic structure of platinum and its reactivity. Part three explores the electronic structure of bistable molecules and their potential as molecular switches. Part four analyzes the patterns in scanning tunneling microscope (STM) images of an organic molecule layer on Au(111) and demonstrates electron confinement despite a weak interaction between the molecular layer and the Au surface.
Completion Date
2024
Semester
Summer
Committee Chair
Talat S. Rahman
Degree
Doctor of Philosophy (Ph.D.)
College
College of Sciences
Department
Department of Physics
Degree Program
Computational Material Science
Format
application/pdf
Identifier
DP0028477
URL
https://purls.library.ucf.edu/go/DP0028477
Language
English
Release Date
8-15-2024
Length of Campus-only Access
None
Access Status
Doctoral Dissertation (Open Access)
Campus Location
Orlando (Main) Campus
STARS Citation
Austin, Dave I., "First Principles Studies of Nano-Scale Phenomena At Surfaces: From Characteristics of Single Atom Catalysts to Molecular Structure Formation" (2024). Graduate Thesis and Dissertation 2023-2024. 272.
https://stars.library.ucf.edu/etd2023/272
Accessibility Status
Meets minimum standards for ETDs/HUTs