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 emphasis on discovering and developing new materials with better performance. In this work, we focus on using first principles computational 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. From geometric study of surface substituted with organic ligands on the perovskite surface, we 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, through first principles, we discover the geometric unfolding of the perylene diimide (PDI) chromophore due to change in the overall charge on the organometallic complex. With further investigation from time-dependent density functional theory, we discover the electron reservoir behavior of the PDI chromophore which is responsible for CO₂ reduction.

KEYWORDS: Density Functional Theory, Catalysis, Green Energy Generation, Surface Binding, Reaction Mechanisms, Electron Reservoir