NDLI: Promotion mechanism of pyridine N-doped carbocatalyst for SO<sub>2</sub> oxidation

Content Provider	Royal Society of Chemistry (RSC)
Author	Liu, Jie Li, Jieyuan Cen, Wanglai Yin, Shi Li, Jianjun Liu, Yongjun Chu, Yinghao
Copyright Year	2016
Abstract	Pyridine N (PyN) doped carbon materials have long been recognized as promising catalysts for SO2 oxidation under mild conditions, but our understanding of what is happening at the atomic level is still limited. Herein, the local structure and promotion mechanism of PyN in carbon materials for the catalytic oxidation of SO2 were investigated on graphene model catalysts by using density functional theory. A type of defect involving three PyN atoms around a single C atom vacancy was found to be active for both the dissociation of O2 and the further oxidation of SO2. It is worth mentioning that both PyN and the adjacent C atoms are primary active sites. Additionally, a switch effect of pyridine N-oxide was identified, which can suppress or enhance the oxidation capacity of surface oxygen species for SO2 oxidation. These results provide a mechanistic explanation for the low temperature catalytic oxidation of SO2 by PyN-doped carbon materials and offer insight for the design of new carbon-based catalysts.
Starting Page	86316
Ending Page	86323
Page Count	8
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	6
Issue Number	89
Journal	RSC Advances
DOI	10.1039/c6ra17349g
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Oxygen Pyridine Graphene Density functional theory Dissociative Amine oxide Carbon Sulfur dioxide
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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