采用密度泛函理论和团簇模型在微观角度研究了磷改性ZSM-5沸石的水热稳定性.通过计算水解能证实加磷提高了沸石的水热稳定性.进一步研究了在水分子环境下沸石脱铝的初步过程发现,Al—O配位键在水分子的作用下易断裂,一到三个水分子可以和骨架Al形成较稳定的配位键并释放能量.我们的计算从热力学和动力学的角度证明了磷改性可以抑制脱铝发生.计算的27AlNMR化学位移和实验值一致,验证了预测结构的合理性. The hydrothermal stability of phosphorus modified ZSM-5 zeolite was investigated at the microscopic point of view using density functional theory and cluster model. It was confirmed that the phosphorus addition increased the hydrothermal stability of the zeolite by calculating the hydrolysis.Furthermore, Under the initial process of the dealumination of zeolite, Al-O coordination bond is easily broken under the action of water molecules, and one to three water molecules can form a stable coordinate bond with the skeleton Al and release energy.We calculated from thermodynamics And kinetic point of view that the phosphorus modification can inhibit the occurrence of dealumination.The calculated 27AlNMR chemical shift is in agreement with the experimental data, which verifies the rationality of the predicted structure.