On the mechanism of xylan pyrolysis by combined experimental and computational approaches

被引:31
作者
Hu, Bin [1 ]
Xie, Wen-Luan [1 ]
Li, Hang [1 ]
Li, Kai [1 ]
Lu, Qiang [1 ]
Yang, Yong-Ping [1 ]
机构
[1] North China Elect Power Univ, Natl Engn Lab Biomass Power Generat Equipment, Beijing 102206, Peoples R China
基金
中国国家自然科学基金;
关键词
Xylan pyrolysis mechanism; DFT; TG-FTIR; in-situ DRIFT;
D O I
10.1016/j.proci.2020.06.172
中图分类号
O414.1 [热力学];
学科分类号
摘要
Pyrolysis is the initial stage of biomass combustion, whereas, the pyrolysis mechanism of biomass, espe-cially the hemicellulose component, is still not well elucidated. Herein, a common hemicellulose polysaccharide, xylan, was investigated to reveal the evolution of volatiles and solid residue through combined thermogravimetry-Fourier transform infrared spectroscopy (TG-FTIR) and in-situ diffuse reflectance in-frared Fourier transform spectroscopy (in-situ DRIFT) techniques. Quantum chemistry calculation was also conducted to analyze the primary xylan pyrolysis mechanism by using a long-chain xylan model which was built based on the structural characterization of xylan. The experimental results indicated that the functional groups in solid-phase evolved intensively during the main weight loss zone (200-350 degrees C), leading to the vio-lent release of volatiles. The decomposition of branches, especially the arabinose unit, was prior to that of the backbone, with relatively low energy barriers and high rate constants. The initial enhancement of C=O vibration in solid-phase above 200 degrees C derived from the formation of the furanose unit. Both dehydration and breakage of glycosidic bonds were responsible for the formation of C=C bond in solid-phase from 300 degrees C. The cracking of the 4-O-Me group resulted in the release of aldehydes to gas-phase in the main weight loss zone (200-350 degrees C). The scission of the whole 4-O-MeGlc unit and/or the rupture of the uronic acid group led to the gas-phase C=O bond formation. (c) 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
引用
收藏
页码:4215 / 4223
页数:9
相关论文
共 23 条
  • [1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
    BECKE, AD
    [J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
  • [2] Generalized two-dimensional correlation infrared spectroscopy to reveal the mechanisms of lignocellulosic biomass pyrolysis
    Chen, Yingquan
    Liu, Biao
    Yang, Haiping
    Wang, Xianhua
    Zhang, Xiong
    Chen, Hanping
    [J]. PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2019, 37 (03) : 3013 - 3021
  • [3] Kinetics of 1-butyl and 2-butyl radical reactions with molecular oxygen: Experiment and theory
    Eskola, Arkke J.
    Pekkanen, Timo T.
    Joshi, Satya P.
    Timonen, Raimo S.
    Klippenstein, Stephen J.
    [J]. PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2019, 37 (01) : 291 - 298
  • [4] Frisch M. J., 2009, GAUSSIAN 09 REVISION
  • [5] Mechanism insight into the fast pyrolysis of xylose, xylobiose and xylan by combined theoretical and experimental approaches
    Hu, Bin
    Lu, Qiang
    Zhang, Zhen-Xi
    Wu, Yu-Ting
    Li, Kai
    Dong, Chang-Qing
    Yang, Yong-Ping
    [J]. COMBUSTION AND FLAME, 2019, 206 : 177 - 188
  • [6] Formation mechanism of hydroxyacetone in glucose pyrolysis: A combined experimental and theoretical study
    Hu, Bin
    Lu, Qiang
    Jiang, Xiao-yan
    Liu, Ji
    Cui, Min-shu
    Dong, Chang-qing
    Yang, Yong-ping
    [J]. PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2019, 37 (03) : 2741 - 2748
  • [7] Comprehensive insights into xylan structure evolution via multi-perspective analysis during slow pyrolysis process
    Liang, Jiajin
    Chen, Jiao
    Wu, Shubin
    Liu, Chao
    Lei, Ming
    [J]. FUEL PROCESSING TECHNOLOGY, 2019, 186 : 1 - 7
  • [8] Formation mechanism of HCN and NH3 during indole pyrolysis: A theoretical DFT study
    Liu, Ji
    Zhang, Xiaolei
    Hu, Bin
    Lu, Qiang
    Liu, Ding-jia
    Dong, Chang-qing
    Yang, Yong-ping
    [J]. JOURNAL OF THE ENERGY INSTITUTE, 2020, 93 (02) : 649 - 657
  • [9] Catalytic fast pyrolysis of biomass with noble metal-like catalysts to produce high-grade bio-oil: Analytical Py-GC/MS study
    Lu, Qiang
    Zhou, Min-xing
    Li, Wen-tao
    Wang, Xin
    Cui, Min-shu
    Yang, Yong-ping
    [J]. CATALYSIS TODAY, 2018, 302 : 169 - 179
  • [10] Activation of Cellulose via Cooperative Hydroxyl-Catalyzed Transglycosylation of Glycosidic Bonds
    Maliekkal, Vineet
    Maduskar, Saurabh
    Saxon, Derek J.
    Nasiri, Mohammadreza
    Reineke, Theresa M.
    Neurock, Matthew
    Dauenhauer, Paul
    [J]. ACS CATALYSIS, 2019, 9 (03): : 1943 - 1955