绿河油页岩油母电子结构及热稳定性

Study on electronic structure and thermal stability of kerogen in Green River oil shale

为充分开发和合理利用油页岩,以绿河油页岩结构模型为基础,采用杂化密度泛函理论(B3LYP)方法,研究了油母的几何结构、键级、键能、前线分子轨道、静电势、核磁等相关性质。结果表明:氧原子部位是该油母结构热裂解和化学反应的主要活性部位,六元环的不规则变形是其开环裂解的主要原因,但饱和烷烃六元环和链状结构的差异对于电子结构没有显著影响。该研究为油页岩炼油技术的改进提供了理论依据。

Aimed at a better investigation into the chemical nature of kerogen and more rational ex- ploitation and fuller use of oil shale, this paper introduces an insight into properties of molecular geome- try, Wiberg bond index, bond dissociation energy, frontier molecular orbital, electrostatic potential and nuclear magnetic resonance on the basis of the structure model of green river oil shale by the hybrid den- sity functional theory. The results show that the oxygen atom positions are the main active sites where the thermal cracking of kerogen structure and chemical reaction take place; the irregular ring deformation is mainly responsible for its cracking, but the difference between cycloalkanes and alkanes has no significant influence on its electronic structure. This study serves as a theoretical basis for improving the oil shale re- fining technology.