热解
油页岩
化学
氮气
页岩油
反应机理
氮氧化物
化学工程
密度泛函理论
过渡状态
有机化学
计算化学
化石燃料
催化作用
废物管理
燃烧
工程类
作者
Bin Chen,Chenyu Zhou,Lianggen Qin,Kexin Fan,Jiewen Xue,Yun Guo
出处
期刊:Energy
[Elsevier]
日期:2022-10-01
卷期号:256: 124709-124709
被引量:7
标识
DOI:10.1016/j.energy.2022.124709
摘要
The nitrogen in oil shale would cause the generation of heteroatomic compounds during the pyrolysis, causing fuel instability, viscosity increase, glue formation and discoloration. To explore the formation mechanism of the nitrogenous substances, the relevant reaction paths and the corresponding kinetic analysis during the pyrolysis were constructed and conducted in this paper. Through quantum chemical transition state theory combing with density functional theory, the energy of reactants, transition states and intermediates involving in the reaction was obtained. Moreover, the energy distribution diagrams were also constructed to further clarify the formation mechanism of typical organic nitrogen product. In the exist of some functional groups like hydroxy, the N-containing rings such as pyrrole and pyridine are more easily to be opened, generating NH3 and NO. Five kinds of pathways constructed by this paper were chosen as the representational paths for revealing the micro theoretical mechanism of organic nitrogen conversion in oil shale. The results could provide reliable theoretical basis for investigating the conversion mechanism of nitrogen in oil shale pyrolysis and further reducing the NOx emission in the future.
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