Many researchers have reported energetically efficient CO2 reduction into more valuable products, but open questions remain about the feasibility of these reaction mechanisms. We hypothesize that local solvation environments can play an essential role in regulating whether a hydrogenation occurs as a proton, hydrogen, or hydride transfer. To validate this, we have computationally investigated various proton, hydrogen, and hydride transfer pathways for pyridine catalyzed CO2 reduction using an automated cluster-continuum solvation modeling approach and QM/MM simulations with explicit solvent. We will report how different degrees of solvation and the presence of electrolyte ions can affect these pathways and thus show which pathways are most feasible. We will present our benchmarking results that show the extent that transition states, barrier heights, and reaction energies are sensitive to the level of quantum mechanical theory used in the calculation scheme. This work contributes to understanding how mechanisms need to be computationally modeled to provide reliable insights into the design of renewable energy catalysts for hydrogenations of small molecules.

Understanding solvation effects on hydrogenation barriers for CO2 reduction on carbon based materials

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.