Functional Nanometer-Sized Clusters of Transition Metals: Synthesis, Properties and Applications
CHAPTER 11: In Silico Studies of Functional Transition Metal Nanoclusters
Published:14 Aug 2014
Lichang Wang, Pamela C. Ubaldo, 2014. "In Silico Studies of Functional Transition Metal Nanoclusters", Functional Nanometer-Sized Clusters of Transition Metals: Synthesis, Properties and Applications, Wei Chen, Shaowei Chen
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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.