abstract
Metallic nanoparticles (NPs) constitute a new class of chemical objects which are used in different fields as diverse as plasmonics, optics, catalysis, or biochemistry. The atomic structure of the NP and its size usually determine the chemical reactivity but this is often masked by the presence of capping agents, solvents, or supports. The knowledge of the structure and reactivity of isolated NPs is a requirement when aiming at designing NPs with a well-defined chemistry. Theoretical models together with efficient computational chemistry algorithms and parallel computer codes offer the opportunity to explore the chemistry of these interesting objects and to understand the effects of parameters such as size, shape and composition allowing one to derive some general trends.
keywords
SUPPORTED CATALYSTS; PD NANOPARTICLES; CLUSTERS; SIZE; ADSORPTION; NANOCLUSTERS; SHAPE; CO; NANOCRYSTALS; NANOALLOYS
subject category
Chemistry
authors
Vines, F; Gomes, JRB; Illas, F
our authors
Projects
Computational Design of new catalysts for the water gas shift reaction (PTDC/QUI-QUI/117439/2010)
acknowledgements
This work was supported by the Spanish MICINN and MINECO (FIS2008-02238 and CTQ2012-30751 grants, respectively) and by Generalitat de Catalunya (grants 2009SGR1041 and XRQTC). F. V. thanks the MINECO for a postdoctoral Juan de la Cierva grant (JCI-2010-06372), F. I. acknowledges additional support through the ICREA Academia award for excellence in research, and J.R.B.G. thanks Fundacao para a Ciencia e a Tecnologia (FCT), Lisbon, and the European Regional Development Fund (FEDER), within the frame of the COMPETE program for projects PTDC/QUI-QUI/117439/2010, FCOMP-01-0124-FEDER-020977, and PEst-C/CTM/LA0011/2013, and for Programa Investigador FCT.