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

Abstract 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 be...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Qing Wang, Hao Song, Shuo Pan, Nanhang Dong, Xinmin Wang, Shipeng Sun
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/114c937bd3ed452fbd5e8f6b451bcd4c
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:114c937bd3ed452fbd5e8f6b451bcd4c
record_format	dspace
spelling	oai:doaj.org-article:114c937bd3ed452fbd5e8f6b451bcd4c2021-12-02T15:54:11ZInitial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study10.1038/s41598-020-60095-22045-2322https://doaj.org/article/114c937bd3ed452fbd5e8f6b451bcd4c2020-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-60095-2https://doaj.org/toc/2045-2322Abstract 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.Qing WangHao SongShuo PanNanhang DongXinmin WangShipeng SunNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-18 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Qing Wang Hao Song Shuo Pan Nanhang Dong Xinmin Wang Shipeng Sun Initial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study
description	Abstract 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	article
author	Qing Wang Hao Song Shuo Pan Nanhang Dong Xinmin Wang Shipeng Sun
author_facet	Qing Wang Hao Song Shuo Pan Nanhang Dong Xinmin Wang Shipeng Sun
author_sort	Qing Wang
title	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_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_sort	initial pyrolysis mechanism and product formation of cellulose: an experimental and density functional theory(dft) study
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/114c937bd3ed452fbd5e8f6b451bcd4c
work_keys_str_mv	AT qingwang initialpyrolysismechanismandproductformationofcelluloseanexperimentalanddensityfunctionaltheorydftstudy AT haosong initialpyrolysismechanismandproductformationofcelluloseanexperimentalanddensityfunctionaltheorydftstudy AT shuopan initialpyrolysismechanismandproductformationofcelluloseanexperimentalanddensityfunctionaltheorydftstudy AT nanhangdong initialpyrolysismechanismandproductformationofcelluloseanexperimentalanddensityfunctionaltheorydftstudy AT xinminwang initialpyrolysismechanismandproductformationofcelluloseanexperimentalanddensityfunctionaltheorydftstudy AT shipengsun initialpyrolysismechanismandproductformationofcelluloseanexperimentalanddensityfunctionaltheorydftstudy
_version_	1718385433827606528

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

Ejemplares similares