| C3H6/C3H8在AgCl、CuCl上吸附作用的量子化学计算研究 |
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| 引用本文： | 曹庆扬,胡成刚,梅华. C3H6/C3H8在AgCl、CuCl上吸附作用的量子化学计算研究[J]. 南京晓庄学院学报, 2002, 18(4): 28-33 |
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| 作者姓名： | 曹庆扬 胡成刚 梅华 |
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| 作者单位： | 1. 南京晓庄学院,化学系,江苏,南京,2100172
2. 南京化工大学,化学工程系,江苏,南京,210009 |
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| 摘 要： | 用ZINDO/ 1和abinitio/STO -6G 方法 ,对C3H6 、C3H8与AgCl、CuCl间的吸附态优化构型、原子净电荷、吸附能、前沿轨道能量作了计算。计算结果表明 ,C3H6 /C3H8在AgCl、CuCl上吸附作用机理为 :C3H6 在AgCl、CuCl上发生了强相互作用 ,为化学吸附 ;而C3H8与AgCl、CuCl仅发生了较弱的物理吸附 ,因此C3H6 /C3H8在AgCl、CuCl上具有较大的吸附选择性 ,比较而言 ,CuCl较AgCl更适合于作为C3H6 /C3H8分离吸附剂的活性组分
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| 关 键 词： | 丙烯 丙烷 氯化银 氯化亚铜 ZINDO/1 abinitio |
| 文章编号： | 1009-7902(2002)04-0028-06 |
| 修稿时间： | 2002-01-17 |
Research on Mechanism of Adsorption between C3H6/C3H8 and AgCl, CuCl with Quantum Chemistry Calculation |
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| Cao Qingyang,Hu Chenggang,Mei Hua. Research on Mechanism of Adsorption between C3H6/C3H8 and AgCl, CuCl with Quantum Chemistry Calculation[J]. Journal of Nanjing Xiaozhuang College, 2002, 18(4): 28-33 |
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| Authors: | Cao Qingyang Hu Chenggang Mei Hua |
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| Abstract: | Optimized structure , atomic net charge , adsorption energy and frontier orbital energy of C 3H 6/ C 3H 8 and AgCl / CuCl are calculated by ZINDO/1 and ab initio/STO-6G*. The result of the calculation indicates: the interaction between C 3H 6 and AgCl, CuCl is strong and is chemical adsorption, yet the interaction between C 3H 8 and AgCl, CuCl is weak physical adsorption, thus having stronger selective adsorotin ; comparatively speaking, CuCl is more suitable than AgCl to be used as active component. |
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| Keywords: | propylene propane silver chloride cuprous chloride ZINDO/1 ab initio |
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