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Computational-based catalyst design for thermochemical transformations

  • High-Performance Computing for Materials Design to Advance Energy Science
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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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Authors and Affiliations

  1. Institute of Electronic Structure and Laser Foundation for Research and Technology, Greece

    Giannis Mpourmpakis

  2. University of Delaware, Newark, DE, 19716, USA

    Dionisios G. Vlachos

Authors
  1. Giannis Mpourmpakis
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  2. Dionisios G. Vlachos
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Correspondence to Giannis Mpourmpakis.

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Mpourmpakis, G., Vlachos, D.G. Computational-based catalyst design for thermochemical transformations. MRS Bulletin 36, 211–215 (2011). https://doi.org/10.1557/mrs.2011.36

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  • DOI: https://doi.org/10.1557/mrs.2011.36

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