(Invited) Computational Insights into Carbonaceous Materials for Energy Storage and Catalysis

In this talk, I will discuss our recent work in using computational tools to understand carbonaceous materials for energy storage and catalysis. First topic has to do with reversible low-temperature aqueous batteries where Cl2 liquid is plated inside nanoporous carbon; we will show how and where this reaction takes place by modeling carbons with various functional groups. Second, we will discuss sodium storage in triazine-based molecular organic electrodes; our computational effort focuses on the importance of hydroxyl substituents. Third, we will examine electrochemical CO2-to-ethylene conversion on metal-free covalent quinazoline networks-derived electrodes; the computation will be directed toward understanding the catalytic mechanism and the active sites on the functionalized carbon electrode.