V／Sb催化剂上丙烷氨氧化反应机理的Monte　Carlo模拟

Monte Carlo Simulation to Mechanism of Propane Ammoxidation over V/Sb Catalyst

本文应用ＭｏｎｔｅＣａｒｌｏ方法对丙烷氨氧化的反应机理进行了初步研究。首先在分析了Ｖ／Ｓｂ金红石构型催化剂的各个晶面之后，以１１０面为模板建立了Ｖ／Ｓｂ双活性中心模型，在此基础上，对丙烷、氨及氧的不同进料摩尔比率对丙烯腈、丙烯及ＣＯｘ三种产物的影响规律进行了详细考察。在与实验相近的区间内，得到了与文献一致的结果，同时对于超出实验区间的情形，也给出了其影响的规律，从而完善了整个过程。得到了适宜的进料摩尔比率，在此优化的比率下，取得了高的丙烯腈生成速率和选择性，同时副产减少，从而显示了ＭｏｎｔｅＣａｒｌｏ方法对实际催化过程具有的指导意义。

The mechanism of propane ammoxidation by means of Monte Carlo approach has been studied in this paper.The double-activity-site eatalytic surface model has been proposed based on the V/Sb catalyst,on which the rule of product distribution as a function of feed composition has been investigated.The simulation results are consistent with the references'experimental results. This indicates that the complex surface model presented is reasonable,and the Monte Carlo simulation to complex mechanism is feasible.