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Computational-based catalyst design for thermochemical transformations

  • Giannis Mpourmpakis (a1) and Dionisios G. Vlachos (a2)
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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MRS Bulletin
  • ISSN: 0883-7694
  • EISSN: 1938-1425
  • URL: /core/journals/mrs-bulletin
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