Jay Agarwal



Project Type

URC Presentation

College or School


Class Year






Faculty Research Advisor

Gonghu Li

Second Faculty Research Advisor

Howard Mayne


Photochemical carbon dioxide reduction is a sustainable way to utilize CO2 using a renewable energy source (Solar Energy). As the final product of combustion processes, CO2 has high thermodynamic stability, which makes its conversion into higher-energy products an energy intensive process. However, successful reduction processes have been developed utilizing transition-metal catalysts. Ideally, these catalysts should absorb light within the visible spectrum, store photogenerated redox equivalents, and allow for efficient CO2 reduction. This activity can be limited to one metal center, which acts as a photosensitizer and catalyst, or it can include multiple metal centers, which separate the task of light absorption and CO2 reduction in a larger supramolecular complex. A popular supramolecular design that has received significant attention , and is the focus of our research, includes a ruthenium centered complex, Ru(bpy)3 2+, for photon absorption and a rhenium-centered complex, Re(bpy)2(CO)3Cl, for CO2 coordination and reduction. This covalently-attached assembly has been an active area of study due to the ability to functionally ’tune’ each complex for its particular purpose and the high turnover rate observed in experiment. For computational purposes, the two main components of this assembly, namely the photosensitizer and reduction catalyst, can be studied separately. While studies of the mechanisms of the photosensitizer, Ru(bpy)3 2+, are prevalent in the literature, the mechanisms of reduction involving the catalyst component are still poorly understood. Thus, understanding the role of the rhenium catalyst, Re(bpy)(CO)3Cl, is the primary focus of our research