A longstanding finding for manganese-mediated water oxidation reactions is that the manganese(III) oxidation state plays an important role in catalytic activity. The layered manganese oxide birnessite typically shows only residual water oxidation activity. However, guided by molecular dynamics and density functional theoretical calculations, controlled assembly of birnessite from colloidal nanosheets permits construction of an optimally designed birnessite with drastically improved catalytic capability in comparison to traditional synthetic birnessite. Synthesis, characterization, electronic structure, and reactivity of these systems will be presented in context of how theory and simulation has guided the design and understanding of their function.

Layer-by-layer assembly of colloidal nanosheets with individually differing properties to generate improved water oxidation catalysts

256th National Meeting (2018)

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