Date of Award
12-2023
Document Type
Dissertation
Degree Name
Doctor of Philosophy (PhD)
Department
Chemical and Biomolecular Engineering
Committee Chair/Advisor
Dr. Rachel B. Getman
Committee Member
Dr. Ana C. Alba-Rubio
Committee Member
Dr. Leah B. Casabianca
Committee Member
Dr. Ming Yang
Committee Member
Dr. David Bruce
Abstract
Designing new catalytic and sorption materials is necessary to limit global temperature rise below 1.5 ◦C by 2050, while also meeting global energy demands. Climate change and energy production are not mutually exclusive; global population growth has direct impacts on global energy demands and climate. In both catalysis and adsorption applications, new technologies are needed to address these challenges. Catalysis can provide alternate, low-energy routes for converting low-value gases into higher-value chemical commodities, thus altering our current energy production. Likewise, new sorption materials can capture previously emitted CO2 from decades of energy production from fossil fuels, thus helping to address climate change. We can address climate change and energy production by developing new materials. This dissertation demonstrates how quantum chemical simulations provide insights into molecular-level phenomena for advanced material development to address climate change. The projects discussed include both catalysis and adsorption, with research questions related to the structure of these different materials answered using simulations. Specifically, the ligand environment is specifically addressed to further our understanding of how the ligand environment changes as a function of operating conditions for catalytic applications and how the ligand environment impacts the sorption properties for CO2 sorption material.
Recommended Citation
Vicchio, Stephen, "Computationally-Driven Insights Into the Ligand Environments of Materials for Catalysis and Separations" (2023). All Dissertations. 3498.
https://open.clemson.edu/all_dissertations/3498
Author ORCID Identifier
https://orcid.org/0000-0002-8406-1198