Experimental and Computational Explorations of Structure/Catalytic Activity Relationships in Functional Nanocarbons Derived from Polyacrylonitrile Containing Polymers

Carbons are increasingly important as possible alternatives to expensive metal catalysts owing to the wide range of chemical properties they can exhibit and the growing
set of synthetic methods available to produce them. This thesis explores the use of polyacrylonitrile-containing precursors in the controlled synthesis of nanostructured,
heteroatom enriched carbons. Using these well-defined carbons, features that affect catalytic activity were determined for a variety of catalytic applications. Computational studies were also used to probe for catalytic active sites, and the electronic and spin properties of carbon systems were explored. The results presented provide insight into how nanostructure and microstructure affect catalytic activity and possible ways in which the
electronic properties that lead to catalytic activity might emerge.