Many researchers have reported energetically efficient CO2 reduction into more valuable products, but open questions remain about 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. We have used Growing String Method (GSM) together with an automated cluster-continuum solvation modeling approach to investigate reaction pathways for CO2 reduction on cluster models for zigzag edges of N-doped graphene. We will report how different degrees of solvation and the presence of electrolyte ions can affect these pathways. This work contributes to designing of renewable energy catalysts by providing a detailed atomic scale understanding of fundamental hydrogenation mechanisms to design energetically efficient hydrogenation pathways for other catalytic renewable energy processes.

Understanding solvation effects on hydrogenation barriers for CO2 reduction on zigzag edges of nitrogen-doped graphene

2019 Spring National Meeting

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