03/20/2024
By Kwok Fan Chow

The Kennedy College of Science, Department of Chemistry, invites you to attend a Ph.D. Dissertation defense by Wentong Zhou entitled “Electronic Structure Analysis and Molecular Dynamics Simulations Of Carbon-involved Materials and Catalysts.”

Degree: Doctoral
Location: Olsen Room 503
Date: Thursday, April 4, 2024
Time: 11 a.m.

Committee:

  • Chair Prof. Lawrence M. Wolf, Department of Chemistry, University of Massachusetts Lowell
  • Prof. Long Y. Chiang, Department of Chemistry, University of Massachusetts Lowell
  • Prof. Marina Ruth, Department of Chemistry, University of Massachusetts Lowell
  • Prof. Jerome Delhommelle, Department of Chemistry, University of Massachusetts Lowell
  • Prof. Olaf Ramström, Department of Chemistry, University of Massachusetts Lowell

Abstract:
This dissertation presents a comprehensive study focusing on the structural analysis, electronic properties, and catalytic behaviors of novel carbon-based materials or relative catalysts, leveraging advanced computational techniques. The research is structured into four main parts, each addressing a distinct aspect of material science and chemistry.

The first segment of the study establishes a standardized workflow for analyzing the preferred conformer structures of fullerene-derived molecules. We elucidate the qualitative and quantitative relationships between molecular structure and properties through detailed energy profile construction of these conformers and subsequent electronic structure wave function analysis. This section primarily investigates the light-emission characteristics of fullerene materials, specifically targeting fullerene molecules, among other necessary additives, to understand their potential in optoelectronic applications.

In the second part, we delve into the theoretical calculations of transition metal-catalyzed cycloaddition reactions on graphene surfaces. Utilizing NEB calculations, we explore the energy landscape along specific reaction coordinates. Additionally, molecular dynamics simulations are employed to uncover how graphene folds influence reactivity, particularly in facilitating surface chemical reactions like Diels-Alder cycloadditions. This section also introduces a novel approach to classify and analyze Raman spectra of graphene. By integrating machine learning algorithms with statistical methods, we develop a classification model that distinguishes Raman spectra of graphene produced under varying conditions, thereby offering insights into the material's structural nuances through unsupervised classification and clustering techniques.

The final part of the dissertation is dedicated to a computational investigation of the CO2 reduction process catalyzed by nickel nanoparticles. We propose a plausible reaction mechanism and employ plane-wave DFT calculations to delineate the energy profile along the proposed pathway. This study sheds light on the mechanistic aspects of CO2 reduction and considers various reaction conditions to align the computational findings with real-world scenarios.

All interested students and faculty members are invited to attend.