高炉煤气在A型分子筛上的吸附热

ADSORPTION HEAT OF BLAST FURNACE GAS ON A ZEOLITE

从高炉煤气中的主要成分N2,CO和H2O在A型分子筛上的吸附机理出发,构造出A型分子筛的八元环微观模型及与上述气体的吸附作用模型.运用Gaussian98软件包,对模型结构采用量子化学从头计算的方法(ab initio),在HF/3-21G水平上进行结构优化,然后在优化后的平衡构型上,进行MP2/6-31G相关能校准.由MP2能量得到A型分子筛对N2,CO和H2O的吸附热:-26.8kJ/mol,-28.7kJ/mol和-81.8kJ/mol.

On basis of the adsorption mechanism of N2,CO and H2O of blast furnace gas on A zeolite,adsorption micro-model of A zeolite was constructed. The adsorption information of N2,CO and H2O on the model was simulated using ab initio HF/3-21G. The energies of optimized configurations with N2,CO and H20 were calculated by MP2/6-31G. The data of adsorption heat and adsorption energies were obtained,such as -26.8 kJ/mol,- 28. 7 kJ/mol and -81.8 kJ/ mol.