scholarly journals The Catalytic Pyrolysis Mechanism of Cellulose On ZSM-5: Based On Py-GC/MS And Density Functional Theory

2021 ◽  
Keyword(s):  
Density Functional Theory ◽  
Full Text ◽  
Density Functional ◽  
Catalytic Pyrolysis ◽  
Functional Theory ◽  
Pyrolysis Mechanism ◽  
Catalytic Pyrolysis Mechanism

Abstract The full text of this preprint has been withdrawn by the authors as it was submitted and made public without the full consent of all the authors. Therefore, the authors do not wish this work to be cited as a reference. Questions should be directed to the corresponding author.

scholarly journals The Catalytic Pyrolysis Mechanism of Cellulose On ZSM-5: Based On Py-GC/MS And Density Functional Theory

2021 ◽  
Author(s):  
Xiaoxue Cheng ◽  
Ding Jiang ◽  
Zhen Xia ◽  
Bahram Barati ◽  
Karthickeyan Viswanathan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Catalytic Pyrolysis ◽  
Reaction Pathway ◽  
Oil Quality ◽  
Reaction System ◽  
Acid Sites ◽  
Functional Theory ◽  
Pyrolysis Mechanism

Abstract Cellulose is one of the main components of terrestrial biomass. In this study, a zeolite catalyst (ZSM-5) was used to catalyze the pyrolysis of cellulose. The components produced during pyrolysis were tested by Py-GC/MS, and the pyrolysis mechanism was analyzed by density functional theory (DFT). The results showed that furans and sugars were the primary pyrolysis products. After catalytic pyrolysis, the furfural content was significantly lower than that of non-catalytic pyrolysis. However, the yield of aromatic hydrocarbons increased significantly, especially benzene, which increased from almost zero to 13.04%. DFT further explored the specific reaction pathway of catalytic pyrolysis. It was found that under the catalysis of ZSM-5, the catalyst directly participated in most cellulose pyrolysis reactions. Also, the electrophilicity of acid sites in the reaction system played an important role. Therefore, the catalysis of the molecular sieve can significantly reduce the energy barrier of each path. In generating aromatic hydrocarbons, the decarbonylation reaction and dehydration reaction of furfural can be completely catalyzed, thereby increasing the reaction rate of generating aromatic hydrocarbons. Some deoxygenation steps occurred during the reaction, which made the catalytic pyrolysis reaction easier to develop, and improved the bio-oil quality.

Density functional theory studies on pyrolysis mechanism of β-d-glucopyranose

2010 ◽  
Vol 958 (1-3) ◽  
pp. 64-70 ◽  
Author(s):  
Jinbao Huang ◽  
Chao Liu ◽  
Shunan Wei ◽  
Xiaolu Huang ◽  
Haojie Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Pyrolysis Mechanism
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