| Anderson型和Waugh型杂多阴离子的电子结构及其催化性能研究 |
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| 引用本文： | 杨胜勇,肖慎修,陈天朗. Anderson型和Waugh型杂多阴离子的电子结构及其催化性能研究[J]. 高等学校化学学报, 1994, 15(9): 1369 |
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| 作者姓名： | 杨胜勇 肖慎修 陈天朗 |
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| 作者单位： | 四川大学化学系, 成都, 610064 |
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| 摘 要： | 使用SCC-DV-Xα法研究了两种杂多阴离子─(IMo6O24)5-(Anderson型)和(NiMo9O32)6-(Waugh型)的电子结构,并探讨了它们的催化性能。结果表明,两类杂多阴离子均具有催化活性,但不如Keggin结构强,(IMo6O24)5-的催化活性中心是端氧Ot和中心八面体氧Oc.(NiMo9O24)6-的催化活性中心是一配位端氧Ot、四配位中心氧和中心杂原子Ni,两类杂多阴离子中,二配位桥氧均不作为催化活性中心。
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| 关 键 词： | Anderson和Waugh型杂多阴离子 SCC－DV－X&alpha 法 电子结构 催化性能 |
| 收稿时间： | 1993-10-21 |
Studies on Electronic Structure and Catalytic Properties of Anderson and Waugh Heteropoly Anions |
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| YANG Sheng-Yong,XIAO Shen-Xiu,CHEN Tian-Lang. Studies on Electronic Structure and Catalytic Properties of Anderson and Waugh Heteropoly Anions[J]. Chemical Research In Chinese Universities, 1994, 15(9): 1369 |
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| Authors: | YANG Sheng-Yong XIAO Shen-Xiu CHEN Tian-Lang |
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| Affiliation: | Department of Chemistry, Sichuan University, Chengdu, 610064 |
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| Abstract: | The electronic structures of two heteropoly anions, (IMo6O24)5-(Anderson-type)and(NiMo9O32)6-(Waugh-type), were calculated by SCC-DV-Xαmethod, and the catalytic properties were investigated.The results indicated that both kinds of heteropoly anions can be used as catalysts.The active centers are Ot(terminal oxygen), Oc(links Iand Mo)for(IMo6O24)5-, and Ot, Ni, Oc(links Ni and three Mo atoms) for(NiMo9O32)6-. But bridge oxygen(Ob)is not active, which is different from that of the Keggin-type. |
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| Keywords: | Heteropoly anions of Anderson and Waugh type SCC-DV-Xα method Electronic structures Catalytic properties |
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