Date of Award


Document Type


Degree Name

Doctor of Philosophy (PhD)


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


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.

Author ORCID Identifier



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