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| 高炉煤气在A型分子筛上的吸附热 | |
| 引用本文： | 史秀锋,刘刚,庞先勇. 高炉煤气在A型分子筛上的吸附热[J]. 煤炭转化, 2007, 30(4): 22-24 |
| 作者姓名： | 史秀锋 刘刚 庞先勇 |
| 作者单位： | 1. 中国科学院山西煤炭化学研究所,030001,太原 2. 太原理工大学化学化工学院,030024,太原 |
| 摘 要： | 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:-26.8 kJ/mol,-28.7 kJ/mol和-81.8 kJ/mol. |
| 关 键 词： | 高炉煤气 A型分子筛 量子化学计算 吸附热 高炉煤气 分子筛 吸附热 ZEOLITE BLAST FURNACE HEAT 能量 校准 相关能 平衡构型 结构优化 水平 initio 方法 量子化学从头计算 作用模型 软件包 运用 气体 微观模型 |
| 修稿时间： | 2007-04-21 |
ADSORPTION HEAT OF BLAST FURNACE GAS ON A ZEOLITE |
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| Shi Xiufeng,Liu Gang,Pang Xianyong. ADSORPTION HEAT OF BLAST FURNACE GAS ON A ZEOLITE[J]. Coal Conversion, 2007, 30(4): 22-24 | |
| Authors: | Shi Xiufeng Liu Gang Pang Xianyong |
| Affiliation: | State Key Laboratory of Coal Conversion ,Institute of Coal Chemistry,The Chinese Academy of Sciences ,030001 Taiyuan; College of Chemistry and Chemical Engineering, Taiyuan University of Technology,030024 Taiyuan |
| Abstract: | 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 H2O 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. |
| Keywords: | blast furnace gas A zeolite quantum chemistry calculation adsorption heat |
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