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Initial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study

In this paper, analytical pyrolyzer coupled with a gas chromatography–mass spectrometry set-up (Py-GC/MS) and density functional theory(DFT) theory was used to reveal the initial pyrolysis mechanism and product formation mechanism of cellulose pyrolysis. We demonstrated an experimentally benchmarked...

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Autores principales: Wang, Qing, Song, Hao, Pan, Shuo, Dong, Nanhang, Wang, Xinmin, Sun, Shipeng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7046763/
https://www.ncbi.nlm.nih.gov/pubmed/32107399
http://dx.doi.org/10.1038/s41598-020-60095-2
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author Wang, Qing
Song, Hao
Pan, Shuo
Dong, Nanhang
Wang, Xinmin
Sun, Shipeng
author_facet Wang, Qing
Song, Hao
Pan, Shuo
Dong, Nanhang
Wang, Xinmin
Sun, Shipeng
author_sort Wang, Qing
collection PubMed
description In this paper, analytical pyrolyzer coupled with a gas chromatography–mass spectrometry set-up (Py-GC/MS) and density functional theory(DFT) theory was used to reveal the initial pyrolysis mechanism and product formation mechanism of cellulose pyrolysis. We demonstrated an experimentally benchmarked molecular simulation approach that delineates pyrolysis process of cellulose. Experimental results indicated that the cellulose pyrolysis products mostly incorporate levoglucosan (LG), glycolaldehyde (HAA), 5-hydroxyfurfural (5-HMF), and the like. The constituents of fast pyrolysis products of cellulose and cellobiose demonstrated the identical trend, although the contents of certain products are different. Laying the foundation of experimental analysis, the reaction pathways of four categories of cellulose pyrolysis were outlined using DFT theory; the pathways are those of generating LG, HAA, and 5-HMF and the dehydration reaction in the process of cellulose pyrolysis. Also, by comparing the energy barriers of various reactions, the optimal pathway of different reactions were summarized. The deduced cellulose pyrolysis reaction pathway opened up new ideas for studying the pyrolysis behavior of cellulose.
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spelling pubmed-70467632020-03-05 Initial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study Wang, Qing Song, Hao Pan, Shuo Dong, Nanhang Wang, Xinmin Sun, Shipeng Sci Rep Article In this paper, analytical pyrolyzer coupled with a gas chromatography–mass spectrometry set-up (Py-GC/MS) and density functional theory(DFT) theory was used to reveal the initial pyrolysis mechanism and product formation mechanism of cellulose pyrolysis. We demonstrated an experimentally benchmarked molecular simulation approach that delineates pyrolysis process of cellulose. Experimental results indicated that the cellulose pyrolysis products mostly incorporate levoglucosan (LG), glycolaldehyde (HAA), 5-hydroxyfurfural (5-HMF), and the like. The constituents of fast pyrolysis products of cellulose and cellobiose demonstrated the identical trend, although the contents of certain products are different. Laying the foundation of experimental analysis, the reaction pathways of four categories of cellulose pyrolysis were outlined using DFT theory; the pathways are those of generating LG, HAA, and 5-HMF and the dehydration reaction in the process of cellulose pyrolysis. Also, by comparing the energy barriers of various reactions, the optimal pathway of different reactions were summarized. The deduced cellulose pyrolysis reaction pathway opened up new ideas for studying the pyrolysis behavior of cellulose. Nature Publishing Group UK 2020-02-27 /pmc/articles/PMC7046763/ /pubmed/32107399 http://dx.doi.org/10.1038/s41598-020-60095-2 Text en © The Author(s) 2020 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Wang, Qing
Song, Hao
Pan, Shuo
Dong, Nanhang
Wang, Xinmin
Sun, Shipeng
Initial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study
title Initial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study
title_full Initial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study
title_fullStr Initial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study
title_full_unstemmed Initial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study
title_short Initial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study
title_sort initial pyrolysis mechanism and product formation of cellulose: an experimental and density functional theory(dft) study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7046763/
https://www.ncbi.nlm.nih.gov/pubmed/32107399
http://dx.doi.org/10.1038/s41598-020-60095-2
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