Harnessing dynamic materials to produce better heterogeneous catalysts

This project aims to investigate an emerging class of catalysts featuring dynamic reaction sites using innovative computational chemistry methods. The capability of traditional materials has reached a performance status quo for many catalytic reactions. Dynamic materials may unlock a new dimension in catalyst design; however, their influence on reactivity is unclear, and the combination of materials and dynamics represents an immense parameter space. This project expects to provide a comprehensive framework for understanding dynamic catalytic processes. Expected outcomes of this project include the identification of specific materials and dynamics that achieve extraordinary efficiency for the benefit of sustainable chemical production.