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

Release Date

8-15-2024

Length of Campus-only Access

None

Access Status

Doctoral Dissertation (Open Access)

Campus Location

Orlando (Main) Campus

Accessibility Status

Meets minimum standards for ETDs/HUTs

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