Research Areas – Catalyst Design for Decarbonization Center

Highly Polarizable Catalysts

Generate a family of MOFs with sulfur-based clusters and systematically investigate their activity as earth abundant catalysts.

Electrocatalysis

Systematically understand (1) how the application of applied potential restructures MOF-templated clusters and (2) how reactant-permeable MOsFs can be exploited to optimally define the structure, and thereby, the reactivity of electrified interfaces.

Hydrogen Storage & Sustainable Fuels

Harness the geometric and chemical diversity of metal-organic frameworks to create catalysts with high densities of well-defined active sites, linking the three-dimensional definition of MOFs with the tailored properties of the diverse set of nodes and linkers.

Theory Computation & Active Learning

We will develop data-driven electronic structure methods and multiscale sampling and microkinetic models. We will advance methods to explore disordered conformations of molecules and systems at liquid/solid interfaces. We will simulate chemical reactions in complex environments and employ hybrid computational/experimental multi-fidelity active learning procedure to advance the catalytic processes studied in CD4DC. We will adopt a layered approach to data management to make them available to the entire community.

Advanced Characterization

Broadly we are addressing the questions What chemical sensitivity, spatial resolution, and temporal resolution is needed to evaluate catalyst performance? How can we evaluate the dynamics relevant to catalyst function? What are the limits of experimental characterization? Specific questions include: Which time and length scales are relevant to characterization? How do we probe local defects in these environments? How do we evaluate collective mesoscale phenomena?