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Mechanism of cellulose fast pyrolysis: The role of characteristic chain ends and dehydrated units
Understanding the fundamental reactions and mechanisms during biomass fast pyrolysis is essential for the development of efficient pyrolysis techniques. In this work, quantum chemistry calculation, kinetic analysis and fast pyrolysis experiment were combined to reveal the cellulose pyrolysis mechani...
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Published in: | Combustion and flame 2018-12, Vol.198, p.267-277 |
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creator | Lu, Qiang Hu, Bin Zhang, Zhen-xi Wu, Yu-ting Cui, Min-shu Liu, Ding-jia Dong, Chang-qing Yang, Yong-ping |
description | Understanding the fundamental reactions and mechanisms during biomass fast pyrolysis is essential for the development of efficient pyrolysis techniques. In this work, quantum chemistry calculation, kinetic analysis and fast pyrolysis experiment were combined to reveal the cellulose pyrolysis mechanism. During cellulose pyrolysis, the indigenous interior units, reducing end (RE end) and non-reducing end (NR end) initially form various characteristic chain ends and dehydrated units which then evolve into different pyrolytic products. As the rising of the degree of polymerization (DP), reactions occurring at the interior unit and NR end are more competitive than those taking place at the RE end, resulting in distinct pyrolytic product distribution for cellulose and glucose-based carbohydrates. The reactions occurring at the three indigenous units of cellulose chain all favor the formation of levoglucosan-terminated end (LG end) and/or NR end, which then generate levoglucosan (LG). The acyclic d-glucose end (AG end), which mainly derives from the RE end, is essential for the formation of 1,6-anhydro-β-d-glucofuranose (AGF), 1,4:3,6-dianhydro-α-d-glucopyranose (DGP), furfural (FF), 5-hydroxymethyl furfural (5-HMF) and hydroxyacetaldehyde (HAA). Compared with the chain ends, the dehydrated units are not feasible to be generated, and their decomposition favors the formation of HAA. |
doi_str_mv | 10.1016/j.combustflame.2018.09.025 |
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In this work, quantum chemistry calculation, kinetic analysis and fast pyrolysis experiment were combined to reveal the cellulose pyrolysis mechanism. During cellulose pyrolysis, the indigenous interior units, reducing end (RE end) and non-reducing end (NR end) initially form various characteristic chain ends and dehydrated units which then evolve into different pyrolytic products. As the rising of the degree of polymerization (DP), reactions occurring at the interior unit and NR end are more competitive than those taking place at the RE end, resulting in distinct pyrolytic product distribution for cellulose and glucose-based carbohydrates. The reactions occurring at the three indigenous units of cellulose chain all favor the formation of levoglucosan-terminated end (LG end) and/or NR end, which then generate levoglucosan (LG). The acyclic d-glucose end (AG end), which mainly derives from the RE end, is essential for the formation of 1,6-anhydro-β-d-glucofuranose (AGF), 1,4:3,6-dianhydro-α-d-glucopyranose (DGP), furfural (FF), 5-hydroxymethyl furfural (5-HMF) and hydroxyacetaldehyde (HAA). Compared with the chain ends, the dehydrated units are not feasible to be generated, and their decomposition favors the formation of HAA.</description><identifier>ISSN: 0010-2180</identifier><identifier>EISSN: 1556-2921</identifier><identifier>DOI: 10.1016/j.combustflame.2018.09.025</identifier><language>eng</language><publisher>New York: Elsevier Inc</publisher><subject>Carbohydrates ; Cellulose ; Characteristic chain end ; Degree of polymerization ; Dehydrated unit ; Dehydration ; DFT ; Emissions ; Enzyme kinetics ; Enzymes ; Fast pyrolysis ; Fluidized bed combustion ; Glucose ; Hydroxymethylfurfural ; Mechanism ; Organic chemistry ; Pyrolysis ; Quantum chemistry</subject><ispartof>Combustion and flame, 2018-12, Vol.198, p.267-277</ispartof><rights>2018 The Combustion Institute</rights><rights>Copyright Elsevier BV Dec 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c391t-9d2a3a69c934b044ba206af2e22a77efd6c62cf2227cf610a784b6ece0b8da393</citedby><cites>FETCH-LOGICAL-c391t-9d2a3a69c934b044ba206af2e22a77efd6c62cf2227cf610a784b6ece0b8da393</cites><orcidid>0000-0002-4340-1803</orcidid></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>Lu, Qiang</creatorcontrib><creatorcontrib>Hu, Bin</creatorcontrib><creatorcontrib>Zhang, Zhen-xi</creatorcontrib><creatorcontrib>Wu, Yu-ting</creatorcontrib><creatorcontrib>Cui, Min-shu</creatorcontrib><creatorcontrib>Liu, Ding-jia</creatorcontrib><creatorcontrib>Dong, Chang-qing</creatorcontrib><creatorcontrib>Yang, Yong-ping</creatorcontrib><title>Mechanism of cellulose fast pyrolysis: The role of characteristic chain ends and dehydrated units</title><title>Combustion and flame</title><description>Understanding the fundamental reactions and mechanisms during biomass fast pyrolysis is essential for the development of efficient pyrolysis techniques. In this work, quantum chemistry calculation, kinetic analysis and fast pyrolysis experiment were combined to reveal the cellulose pyrolysis mechanism. During cellulose pyrolysis, the indigenous interior units, reducing end (RE end) and non-reducing end (NR end) initially form various characteristic chain ends and dehydrated units which then evolve into different pyrolytic products. As the rising of the degree of polymerization (DP), reactions occurring at the interior unit and NR end are more competitive than those taking place at the RE end, resulting in distinct pyrolytic product distribution for cellulose and glucose-based carbohydrates. The reactions occurring at the three indigenous units of cellulose chain all favor the formation of levoglucosan-terminated end (LG end) and/or NR end, which then generate levoglucosan (LG). The acyclic d-glucose end (AG end), which mainly derives from the RE end, is essential for the formation of 1,6-anhydro-β-d-glucofuranose (AGF), 1,4:3,6-dianhydro-α-d-glucopyranose (DGP), furfural (FF), 5-hydroxymethyl furfural (5-HMF) and hydroxyacetaldehyde (HAA). Compared with the chain ends, the dehydrated units are not feasible to be generated, and their decomposition favors the formation of HAA.</description><subject>Carbohydrates</subject><subject>Cellulose</subject><subject>Characteristic chain end</subject><subject>Degree of polymerization</subject><subject>Dehydrated unit</subject><subject>Dehydration</subject><subject>DFT</subject><subject>Emissions</subject><subject>Enzyme kinetics</subject><subject>Enzymes</subject><subject>Fast pyrolysis</subject><subject>Fluidized bed combustion</subject><subject>Glucose</subject><subject>Hydroxymethylfurfural</subject><subject>Mechanism</subject><subject>Organic chemistry</subject><subject>Pyrolysis</subject><subject>Quantum chemistry</subject><issn>0010-2180</issn><issn>1556-2921</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNqNkMtOwzAQRS0EEuXxDxasE8ZO6tTsEG8JxAbW1sQeq67SpNgOUv-elLJgyWp0pfvQHMYuBJQChLpalXZYt2PKvsM1lRLEogRdgpwfsJmYz1UhtRSHbAYgoJBiAcfsJKUVADR1Vc0YvpJdYh_Smg-eW-q6sRsScY8p8802Dt02hXTN35fEJ0E_riVGtJliSDnYnQw9p94ljr3jjpZbFzGT42MfcjpjRx67ROe_95R9PNy_3z4VL2-Pz7c3L4WttMiFdhIrVNrqqm6hrluUoNBLkhKbhrxTVknrpZSN9UoANou6VWQJ2oXDSlen7HLfu4nD50gpm9Uwxn6aNHIiARpUIybX9d5l45BSJG82Mawxbo0As0NqVuYvUrNDakCbCekUvtuHafrjK1A0yQbqLbkQyWbjhvCfmm_ZgYgr</recordid><startdate>20181201</startdate><enddate>20181201</enddate><creator>Lu, Qiang</creator><creator>Hu, Bin</creator><creator>Zhang, Zhen-xi</creator><creator>Wu, Yu-ting</creator><creator>Cui, Min-shu</creator><creator>Liu, Ding-jia</creator><creator>Dong, Chang-qing</creator><creator>Yang, Yong-ping</creator><general>Elsevier Inc</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7TB</scope><scope>8FD</scope><scope>FR3</scope><scope>H8D</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-4340-1803</orcidid></search><sort><creationdate>20181201</creationdate><title>Mechanism of cellulose fast pyrolysis: The role of characteristic chain ends and dehydrated units</title><author>Lu, Qiang ; Hu, Bin ; Zhang, Zhen-xi ; Wu, Yu-ting ; Cui, Min-shu ; Liu, Ding-jia ; Dong, Chang-qing ; Yang, Yong-ping</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c391t-9d2a3a69c934b044ba206af2e22a77efd6c62cf2227cf610a784b6ece0b8da393</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Carbohydrates</topic><topic>Cellulose</topic><topic>Characteristic chain end</topic><topic>Degree of polymerization</topic><topic>Dehydrated unit</topic><topic>Dehydration</topic><topic>DFT</topic><topic>Emissions</topic><topic>Enzyme kinetics</topic><topic>Enzymes</topic><topic>Fast pyrolysis</topic><topic>Fluidized bed combustion</topic><topic>Glucose</topic><topic>Hydroxymethylfurfural</topic><topic>Mechanism</topic><topic>Organic chemistry</topic><topic>Pyrolysis</topic><topic>Quantum chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lu, Qiang</creatorcontrib><creatorcontrib>Hu, Bin</creatorcontrib><creatorcontrib>Zhang, Zhen-xi</creatorcontrib><creatorcontrib>Wu, Yu-ting</creatorcontrib><creatorcontrib>Cui, Min-shu</creatorcontrib><creatorcontrib>Liu, Ding-jia</creatorcontrib><creatorcontrib>Dong, Chang-qing</creatorcontrib><creatorcontrib>Yang, Yong-ping</creatorcontrib><collection>CrossRef</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Technology Research Database</collection><collection>Engineering Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Combustion and flame</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lu, Qiang</au><au>Hu, Bin</au><au>Zhang, Zhen-xi</au><au>Wu, Yu-ting</au><au>Cui, Min-shu</au><au>Liu, Ding-jia</au><au>Dong, Chang-qing</au><au>Yang, Yong-ping</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Mechanism of cellulose fast pyrolysis: The role of characteristic chain ends and dehydrated units</atitle><jtitle>Combustion and flame</jtitle><date>2018-12-01</date><risdate>2018</risdate><volume>198</volume><spage>267</spage><epage>277</epage><pages>267-277</pages><issn>0010-2180</issn><eissn>1556-2921</eissn><abstract>Understanding the fundamental reactions and mechanisms during biomass fast pyrolysis is essential for the development of efficient pyrolysis techniques. In this work, quantum chemistry calculation, kinetic analysis and fast pyrolysis experiment were combined to reveal the cellulose pyrolysis mechanism. During cellulose pyrolysis, the indigenous interior units, reducing end (RE end) and non-reducing end (NR end) initially form various characteristic chain ends and dehydrated units which then evolve into different pyrolytic products. As the rising of the degree of polymerization (DP), reactions occurring at the interior unit and NR end are more competitive than those taking place at the RE end, resulting in distinct pyrolytic product distribution for cellulose and glucose-based carbohydrates. The reactions occurring at the three indigenous units of cellulose chain all favor the formation of levoglucosan-terminated end (LG end) and/or NR end, which then generate levoglucosan (LG). The acyclic d-glucose end (AG end), which mainly derives from the RE end, is essential for the formation of 1,6-anhydro-β-d-glucofuranose (AGF), 1,4:3,6-dianhydro-α-d-glucopyranose (DGP), furfural (FF), 5-hydroxymethyl furfural (5-HMF) and hydroxyacetaldehyde (HAA). Compared with the chain ends, the dehydrated units are not feasible to be generated, and their decomposition favors the formation of HAA.</abstract><cop>New York</cop><pub>Elsevier Inc</pub><doi>10.1016/j.combustflame.2018.09.025</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0002-4340-1803</orcidid></addata></record> |
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subjects | Carbohydrates Cellulose Characteristic chain end Degree of polymerization Dehydrated unit Dehydration DFT Emissions Enzyme kinetics Enzymes Fast pyrolysis Fluidized bed combustion Glucose Hydroxymethylfurfural Mechanism Organic chemistry Pyrolysis Quantum chemistry |
title | Mechanism of cellulose fast pyrolysis: The role of characteristic chain ends and dehydrated units |
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