"Building Effective Catalysts from First Principles: Computational Catalysis and Atomic-Level Synthesis"

The mission of LSU's Center for Atomic Level Catalyst Design is to advance:

• the ability of computational methods to accurately model catalytic reactions on solid surfaces over time and length scales far more representative of realistic conditions than is possible at present, and

• the tools of materials synthesis/characterization, so that atomically precise catalysts identified by computation can be prepared and characterized unambiguously.

Cu-loaded TiO2 particle showing steps involved in the photoelectrochemical conversion of CO2

The Center will combine the experience and capabilities of a wide spectrum of computational theorists, synthetic chemists, surface scientists, and experimental experts to identify, simulate, synthesize, and characterize atomically-designed catalysts for selected reactions of importance for our energy future.

Director James Spivey

Catalysts are critical to the development of virtually every energy resource imaginable: solar photolysis, syngas conversion, methane activation, and CO2 reduction just to name a few. LSU's Center brings together a team of researchers whose goal is to advance the tools of computational catalysis, materials synthesis, and characterization far beyond the status quo. At present, there are severe limitations in each of these areas: e.g., typically only reactions on ideal catalyst surfaces can be simulated. Such surfaces do not represent real catalysts. We are attacking this problem.

We have assembled a team of 23 investigators from leading research universities with demonstrated expertise in computational catalysis, advanced materials preparation methods, surface spectroscopy, and experimental testing. Each investigator is part of a smaller interdisciplinary team focusing on a very specific reaction and catalyst type. Unlike the traditional academic model, these teams are not trying to simply investigate a reaction on a catalyst, but rather to use these reactions to advance the capabilities of computation, synthesis, and characterization—perhaps to the point where a catalyst identified by computation can be assembled with atomic precision to form a unique identifiable structure in the lab, and then proven experimentally to catalyze only a single reaction of our choosing. The potential for such technology is truly amazing - energy independence using domestic natural gas, using CO2 in solar-driven reactions to make clean fuels, directed conversion of methane to valuable intermediates in a single step. Working with our partners, the LSU team will work with the Department of Energy to help make this happen. We welcome inquiries and comments:jjspivey@lsu.edu. Dr. James J. Spivey Director, Center for Atomic Level Catalyst Design Office: 326, Cain Department of Chemical Engineering 110 Chemical Engineering South Stadium Road Baton Rouge, LA 70803