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Computational-based catalyst design for thermochemical transformations

Published online by Cambridge University Press:  22 March 2011

Giannis Mpourmpakis  and
Dionisios G. Vlachos
Giannis Mpourmpakis
Affiliation:
Institute of Electronic Structure and Laser Foundation for Research and Technology, Greece; [email protected]
Dionisios G. Vlachos
Affiliation:
University of Delaware, Newark, DE 19716, USA; [email protected]
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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.

Type
Research Article
Information
MRS Bulletin , Volume 36 , Issue 3: High-performance computing for materials design to advance energy science , March 2011 , pp. 211 - 215
Copyright
Copyright © Materials Research Society 2011

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