(750f) Metal-Organic Frameworks for Oxygen Electrochemistry
AIChE Annual Meeting
2020
2020 Virtual AIChE Annual Meeting
Catalysis and Reaction Engineering Division
Catalysis in Liquid Media III: Electrocatalysis
Thursday, November 19, 2020 - 9:00am to 9:15am
Metal-organic frameworks (MOFs), which are a class of nanoporous materials consisting of metal nodes inter-connected via organic linkers, are particularly attractive for this circumventing the âstandardâ scaling relationships. Using highly accurate Density Functional Theory (DFT) calculations, we show that prorphyrin-based MOFs are promising electrocatalysts for ORR and OER that allow preferential stabilization of *OOH. These materials consist of single transition metal cations (e.g. Co+2, Fe+3 etc.) as the binding site in a 3-D active site environment, which necessitates the development of novel computational methodologies to describe the electronic structure and solvation effects. Using copper-modified covalent triazine frameworks (Cu/CTF) and cobalt-based zeolitic imidazolate frameworks (ZIFs) as a case studies, we will highlight the importance of benchmarking DFT methods with wave function theory. We will also present a multiscale modeling approach (i.e. DFT + classical force fields) for describing the solvation effects. This talk will present an overview of the field and will lay a foundation describing for electrochemical reactions for a number of emerging class of materials.