Monte Carlo method is applied to investigate the kinetics of ammonia oxidative decomposition over the commercial propylene ammoxidation catalyst(Mo-Bi). The simulation is quite in agreement with experimental results. ...Monte Carlo method is applied to investigate the kinetics of ammonia oxidative decomposition over the commercial propylene ammoxidation catalyst(Mo-Bi). The simulation is quite in agreement with experimental results. Monte Carlo simulation proves that the process of ammonia oxidation decomposition is a two-step reaction.展开更多
Natural sepiolite was treated with HCl solution to change its surface and internal structure and the structure of sepiolite was cracked to produce SiO2 when the concentration of HCl is more than 2 mol/L. The Mo-Bi-Fe-...Natural sepiolite was treated with HCl solution to change its surface and internal structure and the structure of sepiolite was cracked to produce SiO2 when the concentration of HCl is more than 2 mol/L. The Mo-Bi-Fe-Co-V-Sb-O/sepiolite catalyst was prepared through impregnationprecipitation method and characterized by means of X-ray diffraction, scanning electron microscopy and energy dispersive spectrum techniques. The effects of temperature, volume fractions of NH3 and O2, and space velocity of feed gas on catalytic activity were evaluated in a fixed bed reactor. The results show that propane conversion of 82% and selectivity to acrylonitrile of 38% can be obtained at 490 ℃, V（C3H8）∶V（NH3）∶V（O2）=1.00∶1.05∶2.50 and space velocity of 3 000 cm3·g-1·h-1.展开更多
A random walk Monte Carlo （RWMC） simulation model of catalytic particle was established on the basis of the structures of bismuth molybdate catalysts and mechanisms of catalytic reactions with propylene selective ox...A random walk Monte Carlo （RWMC） simulation model of catalytic particle was established on the basis of the structures of bismuth molybdate catalysts and mechanisms of catalytic reactions with propylene selective oxidation and ammoxidation. The simulation results show that rationality of the RWMC model is proved on the basis of pulse experimental data. One of the most remarkable factors affecting catalytic behavior is the transfer of bulk lattice oxygen, which decides the rate of ammonia-consuming and propylene-consuming. The selectivity of main products reaches the maximum after the reduction of catalysts to a certain degree. It is inferred that catalytic performance improves greatly if the ratio of capacity for dehydrogenation from adsorbed propylene molecule on catalytically active site of molybdenum metal-imido group （Mo=NH） to that on catalytically active site of molybdenum metal-oxo group （Mo=O） becomes much higher.展开更多
提出并采用基于 Monte Carlo模拟与动力学实验相结合的化学反应动力学参数估算方法 ,由基元反应确定 Monte Carlo模拟具体做法 ,将 Monte Carlo模拟结果与动力学实验结果相比较 ,根据比较结果自动调整和优化动力学参数 ,从而无需事先确...提出并采用基于 Monte Carlo模拟与动力学实验相结合的化学反应动力学参数估算方法 ,由基元反应确定 Monte Carlo模拟具体做法 ,将 Monte Carlo模拟结果与动力学实验结果相比较 ,根据比较结果自动调整和优化动力学参数 ,从而无需事先确定动力学方程即可有效估算各种化学反应的动力学参数值 .采用该方法估算了丙烯氨氧化反应动力学参数 ,并对估算结果进行了分析与讨论 .展开更多
文摘Monte Carlo method is applied to investigate the kinetics of ammonia oxidative decomposition over the commercial propylene ammoxidation catalyst(Mo-Bi). The simulation is quite in agreement with experimental results. Monte Carlo simulation proves that the process of ammonia oxidation decomposition is a two-step reaction.
文摘Natural sepiolite was treated with HCl solution to change its surface and internal structure and the structure of sepiolite was cracked to produce SiO2 when the concentration of HCl is more than 2 mol/L. The Mo-Bi-Fe-Co-V-Sb-O/sepiolite catalyst was prepared through impregnationprecipitation method and characterized by means of X-ray diffraction, scanning electron microscopy and energy dispersive spectrum techniques. The effects of temperature, volume fractions of NH3 and O2, and space velocity of feed gas on catalytic activity were evaluated in a fixed bed reactor. The results show that propane conversion of 82% and selectivity to acrylonitrile of 38% can be obtained at 490 ℃, V（C3H8）∶V（NH3）∶V（O2）=1.00∶1.05∶2.50 and space velocity of 3 000 cm3·g-1·h-1.
基金国家自然科学基金，the Fundamental Research Foundation of SINOPEC
文摘A random walk Monte Carlo （RWMC） simulation model of catalytic particle was established on the basis of the structures of bismuth molybdate catalysts and mechanisms of catalytic reactions with propylene selective oxidation and ammoxidation. The simulation results show that rationality of the RWMC model is proved on the basis of pulse experimental data. One of the most remarkable factors affecting catalytic behavior is the transfer of bulk lattice oxygen, which decides the rate of ammonia-consuming and propylene-consuming. The selectivity of main products reaches the maximum after the reduction of catalysts to a certain degree. It is inferred that catalytic performance improves greatly if the ratio of capacity for dehydrogenation from adsorbed propylene molecule on catalytically active site of molybdenum metal-imido group （Mo=NH） to that on catalytically active site of molybdenum metal-oxo group （Mo=O） becomes much higher.
文摘提出并采用基于 Monte Carlo模拟与动力学实验相结合的化学反应动力学参数估算方法 ,由基元反应确定 Monte Carlo模拟具体做法 ,将 Monte Carlo模拟结果与动力学实验结果相比较 ,根据比较结果自动调整和优化动力学参数 ,从而无需事先确定动力学方程即可有效估算各种化学反应的动力学参数值 .采用该方法估算了丙烯氨氧化反应动力学参数 ,并对估算结果进行了分析与讨论 .
