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DOE OSTI · 1064996

Computational-based catalyst design for thermochemical transformations

Mpourmpakis, G.·Vlachos, D. G.
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Abstract

Future energy production and storage in the chemical and refinery industries, stationary power generation, and transportation sectors will employ a diverse suite of technologies, including renewables, such as biomass, untapped energy resources, and processes with improved energy efficiency. Heterogeneous nanocatalysts will play an ever-increasing role in these technologies. Increased precision in molecular architecture over multiple length scales and/or tailored multi-functionality will often be needed in these materials. Advances in computational-based discovery of such nanomaterials are described through examples that predict the molecular architecture of emergent catalytic materials and reveal mechanisms of colloidal metal nanoparticle growth.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYbio-inspiredbiofuels (including algae and biomass)catalysis (heterogeneous)catalysis (homogeneous)hydrogen and fuel cellsmaterials and chemistry by designsynthesis (novel materials)synthesis (scalable processing)synthesis (self-assembly)

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Mpourmpakis, G., Vlachos, D. G.. 2011-03-22. Computational-based catalyst design for thermochemical transformations. https://doi.org/10.1557/mrs.2011.36

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