A new horizon on effects of alkalis metal ions during biomass pyrolysis based on density function theory study

作者：Zhang Yayun; Liu Chao^*

来源：Journal of Analytical and Applied Pyrolysis, 2014, 110: 297-304.

DOI：10.1016/j.jaap.2014.09.017

• beta-D-glucopyranose
• Alkalis mental
• Local catalytic model
• Density functional theory (DFT)

In this work, a local pyrolytic model was brought up firstly to understand better the pyrolysis mechanism of cellulose with alkalis metal, and density function theory (DFT) was employed to investigate eight reaction pathways of beta-D-glucopyranose. The mechanism of levoglucosan formation was based on the concerted mechanism, and that of other small molecular structures, such as hydroxyacetaldehyde acetol, acetic acid, etc., referred to in our previous work. All thermodynamic and kinetic parameters were calculated using Gaussian method at B3LYP level based on 6-31G (d, p) basis set. According to calculation results, the formation of levoglucosan was restrained remarkably by adding alkalis mental ions, which indicated the validity of the local pyrolytic model and also demonstrated that it was indeed suitable to describe the process of levoglucosan formation through concerted mechanism. On the other hand, the yields of other small molecules were enhanced with K+ and Na+. All results above were consistent with related experimental conclusions. So the local pyrolytic model is an appropriate tool to study the effect of catalyst and a feasible way to search a new high-efficiency catalyst on the biomass pyrolysis in the future.

• 出版日期2014-11
• 单位重庆大学