Experimental and DFT research on role of sodium in NO reduction on char surface under H2O/Ar atmosphere

•NO reduction characteristics on char surface in H2O differ from those in Ar.•Evolution pathways of NO reduction and CO release on char surface are studied by DFT.•The catalysis of Na intensifies the competition between the formation of CO and CO2.•Promotion ways of H2O atmosphere for NO reduction a...

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Published in:Fuel (Guildford) 2021-10, Vol.302, p.121105, Article 121105
Main Authors: Chen, Yi-Feng, Su, Sheng, Zhang, Chun-Xiu, Wang, Zhong-Hui, Xie, Yu-Xian, Zhang, Hao, Qing, Meng-Xia, Wang, Yi, Hu, Song, Zhang, Zhong-Xiao, Xiang, Jun
Format: Article
Language:English
Subjects:
Aromatic compounds
Atmosphere
Atmospheric models
Carbon monoxide
Catalysis
Char
CO release
Covalent bonds
Density functional theory
Molecular modelling
NO reduction
Reduction
Sodium
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cited_by cdi_FETCH-LOGICAL-c328t-c2bd7edf0dc78d629d6f13b015e844e35fc3a69aa7ac48dbf7f23289971f30ec3
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container_start_page 121105
container_title Fuel (Guildford)
container_volume 302
creator Chen, Yi-Feng
Su, Sheng
Zhang, Chun-Xiu
Wang, Zhong-Hui
Xie, Yu-Xian
Zhang, Hao
Qing, Meng-Xia
Wang, Yi
Hu, Song
Zhang, Zhong-Xiao
Xiang, Jun
description •NO reduction characteristics on char surface in H2O differ from those in Ar.•Evolution pathways of NO reduction and CO release on char surface are studied by DFT.•The catalysis of Na intensifies the competition between the formation of CO and CO2.•Promotion ways of H2O atmosphere for NO reduction are elucidated at the molecular level.•The formation of H-C-O-Na groups is an important part of Na catalysis mechanism. The catalytic mechanism of Na during NO reduction on char surface is proposed to provide fundamental information for minimizing NOx emissions. A molecular modeling study was carried out using density functional theory to clarify the NO reduction and CO release pathways on char surface. The calculation results explain the promotion phenomenon caused by Na catalysis, and the fluctuation of the CO release curve in the experiment. Under H2O/Ar atmosphere, besides the NO-char heterogeneous reaction, simultaneous occurrence of the NO homogeneous reaction with lower energy barrier improved the NO reduction rate. According to the simulation results, the catalytic effect of Na is manifested in that it can weaken the conjugated components of the aromatics structure, and form a stable H-C-O-Na structure to weaken the connected C–C bond, thereby facilitating the CO release. Mayer bond order and RDG analyses indicate that the participation of Na can prevent the C-O bond from being stretched, and generate the strong attractive interaction to promote the NO reduction.
doi_str_mv 10.1016/j.fuel.2021.121105
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The catalytic mechanism of Na during NO reduction on char surface is proposed to provide fundamental information for minimizing NOx emissions. A molecular modeling study was carried out using density functional theory to clarify the NO reduction and CO release pathways on char surface. The calculation results explain the promotion phenomenon caused by Na catalysis, and the fluctuation of the CO release curve in the experiment. Under H2O/Ar atmosphere, besides the NO-char heterogeneous reaction, simultaneous occurrence of the NO homogeneous reaction with lower energy barrier improved the NO reduction rate. According to the simulation results, the catalytic effect of Na is manifested in that it can weaken the conjugated components of the aromatics structure, and form a stable H-C-O-Na structure to weaken the connected C–C bond, thereby facilitating the CO release. Mayer bond order and RDG analyses indicate that the participation of Na can prevent the C-O bond from being stretched, and generate the strong attractive interaction to promote the NO reduction.</description><identifier>ISSN: 0016-2361</identifier><identifier>EISSN: 1873-7153</identifier><identifier>DOI: 10.1016/j.fuel.2021.121105</identifier><language>eng</language><publisher>Kidlington: Elsevier Ltd</publisher><subject>Aromatic compounds ; Atmosphere ; Atmospheric models ; Carbon monoxide ; Catalysis ; Char ; CO release ; Covalent bonds ; Density functional theory ; Molecular modelling ; NO reduction ; Reduction ; Sodium</subject><ispartof>Fuel (Guildford), 2021-10, Vol.302, p.121105, Article 121105</ispartof><rights>2021 Elsevier Ltd</rights><rights>Copyright Elsevier BV Oct 15, 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c328t-c2bd7edf0dc78d629d6f13b015e844e35fc3a69aa7ac48dbf7f23289971f30ec3</citedby><cites>FETCH-LOGICAL-c328t-c2bd7edf0dc78d629d6f13b015e844e35fc3a69aa7ac48dbf7f23289971f30ec3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,786,790,27957,27958</link.rule.ids></links><search><creatorcontrib>Chen, Yi-Feng</creatorcontrib><creatorcontrib>Su, Sheng</creatorcontrib><creatorcontrib>Zhang, Chun-Xiu</creatorcontrib><creatorcontrib>Wang, Zhong-Hui</creatorcontrib><creatorcontrib>Xie, Yu-Xian</creatorcontrib><creatorcontrib>Zhang, Hao</creatorcontrib><creatorcontrib>Qing, Meng-Xia</creatorcontrib><creatorcontrib>Wang, Yi</creatorcontrib><creatorcontrib>Hu, Song</creatorcontrib><creatorcontrib>Zhang, Zhong-Xiao</creatorcontrib><creatorcontrib>Xiang, Jun</creatorcontrib><title>Experimental and DFT research on role of sodium in NO reduction on char surface under H2O/Ar atmosphere</title><title>Fuel (Guildford)</title><description>•NO reduction characteristics on char surface in H2O differ from those in Ar.•Evolution pathways of NO reduction and CO release on char surface are studied by DFT.•The catalysis of Na intensifies the competition between the formation of CO and CO2.•Promotion ways of H2O atmosphere for NO reduction are elucidated at the molecular level.•The formation of H-C-O-Na groups is an important part of Na catalysis mechanism. 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source ScienceDirect Freedom Collection 2022-2024
subjects Aromatic compounds
Atmosphere
Atmospheric models
Carbon monoxide
Catalysis
Char
CO release
Covalent bonds
Density functional theory
Molecular modelling
NO reduction
Reduction
Sodium
title Experimental and DFT research on role of sodium in NO reduction on char surface under H2O/Ar atmosphere
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