Carbon based non-precious metal catalysts are promising materials for the replacement of rare and expensive Pt based catalysts in low-temperature fuel cell cathodes. Despite decades of study, the atomic nature of the active sites in these systems still remains unknown. Such knowledge would greatly aid in increasing the number of the most active and most stable sites and allow for a rational design approach to catalyst development. In this talk, we present our stability and oxygen reduction reaction activity findings based on first-principles modeling. These findings have interesting implications for the atomic scale nature of the most stable active sites including active site locations relative to a graphene edge, local N-coordination environment of the metal centers, and metal-metal neighbor clustering.

Modeling carbon based non-precious metal catalyst active site structures for the oxygen reduction reaction in PEFC cathodes

245th National Meeting (2013)

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