NDLI: Layered SiC sheets: A promising metal-free catalyst for NO reduction.

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Layered SiC sheets: A promising metal-free catalyst for NO reduction.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Feng, Jing wen Liu, Yue jie Zhao, Jing xiang
Description	Author Affiliation: Feng Jw ( College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, 150025, People's Republic of China.); Liu Yj ( College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, 150025, People's Republic of China.); Zhao Jx ( College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, 150025, People's Republic of China. Electronic address: zhaojingxiang@hrbnu.edu.cn.)
Abstract	Recently, the catalytic reduction is shown to be an effective method to remove the harmful NO. In terms of the high cost and limited supply of the traditional transition metal-based catalysts, the novel metal-free catalyst is highly desirable for NO reduction. Here, density functional theory (DFT) computations were performed to explore the potentials of layered SiC sheets as a metal-free catalyst for NO reduction. From our DFT results, it can be predicted that layered SiC sheets exhibit superior catalytic activity toward NO reduction. In particular, a dimer mechanism is shown to be more favorable than the direct dissociation one for NO reduction on this metal-free catalyst and a three-step mechanism is involved in this process: (1) the formation of a (NO)2 dimer on layered SiC sheet, followed by (2) its dissociation into N2O+Oad, and (3) the recovery of catalyst by subsequent NO. The trans-(NO)2 dimer might be a necessary intermediate, in which the calculated barrier for the rate-determining step along the energetically most favorable pathway is 0.722 eV. The high reactivity of layered SiC sheets may be attributed to the certain amount of charge transfer from the catalyst to (NO)2 dimer, which shortens the NN bonding and thus stabilizes these systems due to the extra electrons on the dimers. This excellent catalytic activity provides a useful guidance to design the next generation catalysts for NO reduction with lower cost and higher activity.
File Format	HTM / HTML
ISSN	10933263
Volume Number	60
e-ISSN	18734243
Journal	Journal of Molecular Graphics and Modelling
Language	English
Publisher	Elsevier
Publisher Date	2015-07-01
Publisher Place	United States
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Molecular Biology Carbon Compounds, Inorganic Chemistry Nitric Oxide Silicon Compounds Adsorption Catalysis Dimerization Models, Chemical Models, Molecular Molecular Structure Nitrous Oxide Oxidation-reduction Quantum Theory Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Computer Graphics and Computer-Aided Design Spectroscopy Materials Chemistry Physical and Theoretical Chemistry

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