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In Silico Studies of Functional Transition Metal Nanoclusters

This chapter deals with studies of the structural, electronic, optic, and catalytic properties of transition metal nanoclusters using molecular modeling techniques, often denoted as Computational Chemistry. Over the past two decades, in silico (performed on a computer or via computer simulation) study of materials has become an important tool in both university and industrial R & D laboratories in the development of new or improved materials ranging from catalysts to electronic and optic materials. The chapter begins with a brief description of in silico synthesis and characterization of transition metal nanoclusters followed by presentation of in silico studies of a few functionalities of transition metal nanoclusters: nanocatalysts for O2 reduction, CH4 dehydrogenation, as well as sinter-resistant Ir nanoclusters. Also, this chapter covers the in silico studies of Au nanoclusters as regulator for chiral separation, Pd nanoclusters as CH4 sensors, and Ag nanoclusters as conductive ink.

Print publication date: 14 Aug 2014
Copyright year: 2014
Print ISBN: 978-1-84973-824-8
PDF eISBN: 978-1-78262-851-4
ePub eISBN: 978-1-78262-296-3
From the book series:
Smart Materials Series