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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; gmpourmp@iesl.forth.gr
Dionisios G. Vlachos
Affiliation:
University of Delaware, Newark, DE 19716, USA; vlachos@udel.edu
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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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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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