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Silicon-coordinated nitrogen-doped graphene as a promising metal-free catalyst for N2O reduction by CO: A theoretical study
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Metadata
Document Title
Silicon-coordinated nitrogen-doped graphene as a promising metal-free catalyst for N2O reduction by CO: A theoretical study
Author
Junkaew A., Namuangruk S., Maitarad P., Ehara M.
Name from Authors Collection
Affiliations
National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA), Pathum Thani, 12120, Thailand; Research Center of Nano Science and Technology, Shanghai University, Shanghai, 200444, China; Institute for Molecular Science, Nishigo-naka 38, Myodai-ji, Okazaki Aichi, 444-8585, Japan
Type
Article
Source Title
RSC Advances
ISSN
20462069
Year
2018
Volume
8
Issue
40
Page
22322-22330
Open Access
Gold
Publisher
Royal Society of Chemistry
DOI
10.1039/c8ra03265c
Abstract
Metal-free catalysts for the transformation of N2O and CO into green products under mild conditions have long been expected. The present work proposes using silicon-coordinated nitrogen-doped graphene (SiN4G) as a catalyst for N2O reduction and CO oxidation based on periodic DFT calculations. The reaction proceeds via two steps, which are N2O reduction at the Si reaction center, producing Si-O∗, which subsequently oxidizes CO to CO2. The N2O reduction occurs with an activation energy barrier of 0.34 eV, while the CO oxidation step requires an energy of 0.66 eV. The overall reaction is highly exothermic, with a reaction energy of -3.41 eV, mostly due to the N2 generation step. Compared to other metal-free catalysts, SiN4G shows the higher selectivity because it not only strongly prefers to adsorb N2O over CO, but the produced N2 and CO2 are easily desorbed, which prevents the poisoning of the active catalytic sites. These results demonstrate that SiN4G is a promising metal-free catalyst for N2O reduction and CO oxidation under mild conditions, as the reaction is both thermodynamically and kinetically favorable. © The Royal Society of Chemistry 2018.
Industrial Classification
Knowledge Taxonomy Level 1
Knowledge Taxonomy Level 2
Knowledge Taxonomy Level 3
Funding Sponsor
Japan Society for the Promotion of Science; Ministry of Education, Culture, Sports, Science and Technology; National Natural Science Foundation of China; Thailand Research Fund; Institute for Molecular Science; National Nanotechnology Center; Fellowships for Young International Scientists
License
CC BY-NC
Rights
Author
Publication Source
Scopus