Atomically Precise Catalyst Design for Selective Bond Activation

Project Personnel

Ayman Karim

Principal Investigator

Virginia Polytechnic Institute and State University

Raymond Gorte

Co-PI

University of Pennsylvania

John Vohs

Co-PI

University of Pennsylvania

Dionisios Vlachos

Co-PI

University of Delaware

Funding Divisions

Division of Chemical, Bioengineering, Environmental, and Transport Systems (CBET), Division of Chemistry (CHE)

The project develops a design methodology for supported single-atom catalysts (SACs) – an emerging class of supported single metal-atom catalysts that offer exciting and emergent properties that can revolutionize many industrial applications. The realization of their full potential is hindered by limited understanding of how to control their stability and catalytic properties within the complex material design space extending across the properties of the metal atoms and supporting material, together with interactions between the two. To overcome this challenge, the project embraces a highly-integrated, computational-experimental methodology using machine learning techniques (ML) to leverage the support material as a ligand to regulate the geometric and electronic properties of the metal site and improve its stability. The model predictions will guide the synthesis, characterization and catalytic measurements to enable selective bond activation. The proposed methodology can profoundly impact the discovery of complex materials for challenging chemical reactions. The design of stable, active, and selective catalysts, while maximizing the metal utilization at the single-atom level, can significantly reduce capital costs and energy consumption, leading to lower CO2 emissions, reduced production of harmful byproducts, and more responsible utilization of hydrocarbon feedstocks. The interdisciplinary nature of this research and the integration of research and education plans between the three institutions will lead to a cadre of students obtaining a unique educational experience in heterogeneous catalysis, multiscale modeling, and advanced lab- and synchrotron-based characterization techniques. Furthermore, the project will develop educational materials for outreach programs targeting K-12 students with focused efforts to increase the participation of underrepresented students in STEM fields.

Publications

Synthesis of thin-film CuMn2O4 for low-temperature CO oxidation
K. Shen, C. Wang, R. K. Rai, E. A. Stach, J. M. Vohs, and R. J. Gorte
7/1/2024
Structural dynamics of PtSn/SiO2 for propane dehydrogenation
K. Yu, M. Scarpelli, S. Sourav, A. Worrad, J. A. Boscoboinik, L. Ma, S. N. Ehrlich, N. Marinkovic, W. Zheng, and D. G. Vlachos
1/1/2024

Research Highlights

Charge Transfer Drives Hydrogen Adsorption, Spillover, and Hydroxylation
Dionisios Vlachos (University of Delaware)
9/17/2024

Designing Materials to Revolutionize and Engineer our Future (DMREF)