C_3H_6/C_3H_8在AgCl、CuCl上吸附作用的量子化学计算研究  

Research on Mechanism of Adsorption between C_3H_6/C_3H_8 and AgCl,CuCl with Quantum Chemistry Calculation

作　　者：曹庆扬[1] 胡成刚[2] 梅华[2] 

机构地区：[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

出　　处：《南京晓庄学院学报》2002年第4期28-33,共6页Journal of Nanjing Xiaozhuang University

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C3H6Optimized 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.

关 键 词：丙烯 丙烷 氯化银 氯化亚铜 ZINDO/1 ab INITIO 

分 类 号：O641[理学—物理化学]