• The Peterson group.

    Picture taken November, 2016.

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  • Simulating electrochemistry.

    The Solvated Jellium Method for controlling potential.

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  • Addressing uncertainty.

    Adding confidence to atomistic machine learning.

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  • Atomistic machine learning.

    Our open-source package, Amp, provides a modular appraoch.

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  • Build-a-butane.

    Build a 3-d, interactive molecule for your web browser in 2 lines of code.

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  • Atomistic tips and tricks.

    A new section of our website provides example scripts.

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  • Highly-selective CO2 reduction.

    The edges of Au nanowires exhibit excellent selectivity to CO.

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  • Solar-enriched biofuels

    In a new publication, we show how solar energy can be used to enhance the amount of fuel produced from biomass.

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  • The active site in Au CO2 electrocatalysts

    Electronic structure calculations and precision synthesis suggest edge sites are active for CO2 reduction while corner sites give H2.

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  • Sulfur poisoning

    How sulfur changes the activity of ruthenium catalysts in supercritical-water biomass gasification.

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Catalysis – the fundamental engineering of chemical reactions – is responsible for nearly all chemicals produced in the synthetic and biological world. In particular, heterogeneous catalytic reactions, involving reactions at an interface, create a majority of the commodity chemicals and fuels used in today's society and are critical in enabling tomorrow's energy technologies, including fuel synthesis, biomass conversion, artificial photosynthesis, fuel cells, low-carbon fertilizers, and even batteries. Our research laboratory takes a dual approach to catalyst design, by conducting high-throughput quantum-mechanical computations that rationalize material activity (“theory”), as well as by performing laboratory-based synthesis, testing, and analysis (“experiment”).

The reactivity of heterogeneous catalysts is dictated by their atomic configurations, electronic structure, and the interaction with adsorbates. Our laboratory utilizes high-performance computing to understand the reactivity of existing catalysts and to develop design principles for new catalysts. Our experimental facilities include synthesis capabilities, a high-pressure reaction cell, and electrochemical / analytical testing facilities.

Located in the School of Engineering under the direction of Andrew Peterson, the Catalyst Design Lab combines a theoretical understanding of heterogeneous catalytic systems with laboratory-based experimental testing. Catalysts are crucial for transforming our energy economy, and our laboratory focuses on catalysts for electrofuels and biofuels.