Keywords

DFT, catalyst design, CO reduction, C-H activation, electric fields, metal nanoparticles

Abstract

Computational chemistry has emerged as a transformative discipline within the chemical sciences. Fueled by advancements in theoretical frameworks and the exponential growth of computational power, it offers unparalleled capabilities for elucidating the intricacies of matter at the atomic and molecular level. Modern chemistry research demonstrates the power of computational tools in revealing material properties and guiding the discovery of novel materials. By employing varies of theoretical methods, in this thesis, we present our research focused on catalytic reactions and optical properties of nanomaterials. In Chapter 1, the theory foundations of Density Functional Theory are introduced. Chapter 2 introduces methods for optical properties calculation, including Discrete Dipole Approximation (DDA) method and coupled dipole (CD) method, are reviewed. In Chapter 3, we discuss our research on carbon monoxide reduction to methanol using frustrated Lewis pair (FLP) catalyst. We propose a new FLP catalyst that successfully reduced CO with low activation barrier. Chapter 4 explores the mechanism of [2+2] benzannulation reaction with palladium coordination catalyst. The catalytic reaction pathway is proposed, with the activation energy barrier of each transition state calculated. How ligand participates in the C-H activation and benzannulation steps is also examined. In Chapter 5, we discuss our numerical investigation on enhancement factor of the radiative decay rate of multiple emitters when emitters are placed near a nanosphere. We found that the enhancement factor is affected by the magnitude and the relative phase of the induced dipole.

Completion Date

2024

Semester

Summer

Committee Chair

Zou, Shengli

Degree

Doctor of Philosophy (Ph.D.)

College

College of Sciences

Department

Chemistry

Degree Program

Chemistry

Format

application/pdf

Identifier

DP0028880

URL

https://stars.library.ucf.edu/cgi/viewcontent.cgi?article=1466&context=etd2023

Language

English

Rights

In copyright

Release Date

2-15-2028

Length of Campus-only Access

3 years

Access Status

Doctoral Dissertation (Campus-only Access)

Campus Location

Orlando (Main) Campus

Accessibility Status

Meets minimum standards for ETDs/HUTs

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Restricted to the UCF community until 2-15-2028; it will then be open access.

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