Author ORCID Identifier

Date Available


Year of Publication


Degree Name

Doctor of Philosophy (PhD)

Document Type

Doctoral Dissertation


Arts and Sciences



First Advisor

Dr. Chad Michael Risko


Climate change due to greenhouse gas build up in the earth’s atmosphere is an existential threat to humanity. To mitigate climate change, a significant shift from fossil fuels is necessary. Over the years, several renewable energy sources like solar, wind, geothermal etc. have been explored with the aim providing carbon-free energy. In this work, we focus on using density functional theory (DFT) methods to investigate key functional properties of materials of interest for applications in solar cells and catalytic conversion for energy generation. We show geometric effects of carboxylic acid binding on a transition metal surface to impact the deoxygenation reaction mechanism. Using insights from binding energy calculations and transition state theory, we elucidate the reaction pathway. We then use the same methods to investigate the surface of perovskites substituted with organic ligands and show the effect of fluorination of the phenyl ring of anilinium on the relative surface energy, relative binding energy, surface penetration, work function, and surface electronic properties. Lastly, we turn to DFT studies of molecular systems to investigate the impact of a perylene diimide (PDI) chromophore substituted on a rhenium-based organometallic complex. We show that unfolding of the PDI away from the organometallic complex is a key step in the catalytic reduction of CO2 and demonstrate how the PDI acts as an electronic reservoir during this process.

Digital Object Identifier (DOI)