DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysts View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2012

AUTHORS

M. Okumura , K. Sakata , K. Tada , S. Yamada , K. Okazaki , Y. Kitagawa , T. Kawakami , S. Yamanaka

ABSTRACT

Recently, catalytic reactions mediated by quasi-heterogeneous catalysts, also known as polymer-stabilized nanosize metal cluster catalysts, have attracted considerable attention. It is well known that the heterojunction between metal clusters and metal oxide supports is an important factor for the activities of heterogeneous catalysts, such as metal oxide-supported Au catalysts. However, as quasi-heterogeneous catalysts lack metal oxide supports, here, we investigated the effects of introducing heteroatoms into monometal clusters and the interaction between stabilizing polymers and metal clusters using the density functional theory. Based on the calculation results, we concluded that charge transfer interactions between heteroatoms in these model metal cluster systems play an important role for the activities of quasi-heterogeneous catalysts. More... »

PAGES

363-375

References to SciGraph publications

Book

TITLE

Quantum Systems in Chemistry and Physics

ISBN

978-94-007-5296-2
978-94-007-5297-9

Author Affiliations

From Grant

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-94-007-5297-9_19

DOI

http://dx.doi.org/10.1007/978-94-007-5297-9_19

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1042105215


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