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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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2020
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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. |
format | Online Article Text |
id | pubmed-7046763 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
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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