Paper explains how to use computational tools in the study of metal nanoparticles
Using computational tools for the study of metal nanoparticles has been the subject of the review article written by José Richard Gomes, CICECO Researcher, and two more authors, Francesc Viñes and Francesc Illas (IQTCUB, University of Barcelona) in the issue 14 of the Chemical Society Reviews Journal (Royal Society of Chemistry). The article, entitled “Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis”, was selected to appear on the inside cover of the prestigious magazine, with an impact factor of 24.892, dedicated to scientific review articles. The metal nanoparticles enter, for example, the composition of catalysts for chemical reactions, such as those used in car exhaust.
The invitation to publish this magazine of the Royal Society of Chemistry English arises from a number of scientific papers published in journals of reference in the field of computational chemistry. This area of chemistry uses computing for chemical studies, in particular, to study and predict the outcome of chemical reactions and to analyze the shape and composition of molecular systems for certain purposes.
One of these previous works is entitled "Generalized Brønsted-Evans-Polanyi relationships and descriptors for OH Bond cleavage of organic molecules on transition metal surfaces", was signed by JLC Fajin, MNDS Lamb, F. Illas and José RB Gomes, published in the Journal of Catalysis, in May of this year. This paper analyzes, using computational methods, the catalytic activity of metal surfaces, with identical crystal planes to those present in the faces of the same metal nanoparticle, in the breaking of bonds between atoms of Oxygen and Hydrogen present in organic molecules, and also suggests simple relationships that can be used to predict the catalytic activity.
The issue of Chemical Society Reviews of Royal Society of Chemistry is a special issue entitled "Applied Computational Chemistry" and follows the award, in 2013, of the Nobel Prize in Chemistry to Martin Karplus (University of Strasbourg, France, and Harvard University , USA), Michael Levitt (Stanford University, USA), and Arieh Warshel (University of Southern California, USA), pioneers in the development of computational models addressed to chemical problems of practical interest.
José R. Gomes was distinguished by the Portuguese Society of Chemistry Medal Vincent de Seabra in 2010, ex aequo with Eurico Cabrita, New University of Lisbon.