Metal-nitrogen-doped carbon materials have emerged as promising catalysts for CO2 reduction reaction not only because of good performance but also because they can be prepared from relatively simple methods with inexpensive precursors. While these materials can be characterized with different techniques for their structures and compositions, it is still challenging to directly correlate these findings to the catalytic activity. We will present our theoretical work towards the understanding of structure-function relationships through quantum chemical studies of the catalyst-intermediates interaction. Specifically, we use metal-nitrogen-doped graphene as model catalysts and probe the interaction of the metal atom with CO, an important intermediate in CO2 reduction. We will show how the details of the electronic structure at the metal center determine the CO binding strength. Such knowledges provide clarifying evidences to observed reaction pathways.

Understanding metal-CO interaction in metal-nitrogen-doped graphene

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.