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The Catalysis Mechanism of Noble Metals at Electronic Level

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Abstract:

Investigations based on density functional theory reveal that the energy band character of noble metal catalysts can be modified by changing the catalyst's configuration or using proper supports. The quantum size effects of the noble metal clusters and their cooperating effects with the oxide supports on the catalysis are shown by comparing the changes of N–O bond lengths on different catalysts. The noble metal catalysts can dissociate and activate the NO molecule by losing and regaining electrons. In addition, the coagulating effects of the catalysts play an important role in the reaction process of NO removing. The results of the computer simulations suggest that NO molecule can react with NO or CO on the NM clusters adsorbed on the oxide supports.

Keywords: DENSITY FUNCTIONAL THEORY; NO REMOVING; NOBLE METAL CATALYST; QUANTUM SIZE EFFECT

Document Type: Research Article

DOI: https://doi.org/10.1166/jnn.2010.2914

Publication date: 2010-11-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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