Center for Catalysis and Surface Science (CCSS) Student Seminar Series
Friday, March 20, 2026 | 12-1pm CT
Ryan Hall, 4003 | 2190 Campus Drive
Join the Center for Catalysis and Surface Science (CCSS) for the Student Seminar Series. Hear from graduate students and postdoctoral scholars during two presentations. This month's speakers are Haley Wellman from the Farha group and Zihao Ye from the Mirkin group.
About the Presentation
Speaker: Haley Wellman
Title: Towards Achieving Atomic Precision: Elevating Order in Multicomponent Bimetallic Crystalline Frameworks
Abstract:
Metal–organic frameworks (MOFs) are a structurally diverse class of periodic, porous compounds distinguished by their modular architecture, where metal-based nodes are bridged by organic linkers. This modularity enables systematic variation and tunability studied by diffraction techniques to correlate material structure with physical properties. Introducing more than one metal into the framework’s secondary building unit (SBU) reduces long-range order and often results in randomly distributed metals throughout the lattice. Overcoming this disorder requires creative strategies that ensure increasing structural complexity does not sacrifice synthetic precision or structure-function insight. We report a cluster-to-node rearrangement pathway that yields a new family of MOFs, denoted NU-3000, with atomically ordered heterometallic SBUs. In this approach, a pre-assembled cluster undergoes a transformation from a Ce4Ti2 octahedral geometry to a Ce3Ti3 trigonal planar node.
Recognizing our ordered Ce3Ti3 SBU as a platform for atomic-level precision, we demonstrate progressive levels of synthetic control over this system. This approach begins with mapping the cluster rearrangement pathway through the stabilization of intermediate isomeric phases to NU-3000. Furthermore, we demonstrate the ability to tune material functionality through the construction of isoreticular materials built from diverse tetratopic linkers. Finally, we are able to target selective individual metal placement within the node through both de novo and postsynthetic modification methods.
Speaker: Zihao Ye
Title: A High-Throughput, Data-Driven Approach to the Discovery of Catalytic Nanoparticles with High-Index Facets
Abstract:
The catalytic properties of metallic nanoparticles depend strongly on nanocrystal shape and exposed facets. Particles with high-index facets (HIFs) are especially attractive for catalysis, but challenging to realize, as their high surface energies promote reconstruction and their growth is limited by system-specific kinetics.
This work introduces a data-driven strategy to rationally tune facet energies and predictively realize HIF nanostructures. High-throughput density functional theory (DFT) calculations were performed to evaluate the surface energies of both low- and high-index facets across nine transition metals, each modified by 13 different guest atoms. Machine learning was then applied to identify the critical factors that stabilize tetrahexahedron (THH) shapes with {210} HIFs, chosen as a starting point because these facets can be reliably generated using our previously established methods and are known to exhibit high catalytic performance.
These predictions were experimentally validated using a high-yield (99%) alloying-dealloying method. In this approach, guest metals (e.g., Bi, Sb, and Te) are first alloyed with host nanoparticles (e.g., Pt, Pd, and Rh), then selectively removed at elevated temperatures, leaving trace amounts of guest atoms on the surface to stabilize HIFs. By controlling the surface density of guest atoms, reversible transformations were achieved between THHs with {210} facets and hexoctahedra (HOHs) with {421} facets across a wide range of Cu-based nanoparticles.
Together, these results uncover fundamental mechanisms of HIF nanostructure formation and establish a general, predictive framework in which guest-atom modification is used to tune surface energies and stabilize otherwise inaccessible nanostructures.
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The mission of the Center for Catalysis and Surface Science (CCSS) is to promote interdisciplinary research fundamental to the discovery, synthesis, and understanding of catalysts and catalytic reactions essential to modern society. As a part of the Paula M. Trienens Institute for Sustainability and Energy, CCSS applies fundamental advances in catalysis science towards applications in alternative fuels, abatement of harmful emissions, resource recovery concepts, new processing routes, and many other strategies towards making chemicals more sustainable.
Jim Puricelli
Email