高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (9): 1369.

• 论文 • 上一篇    下一篇

Anderson型和Waugh型杂多阴离子的电子结构及其催化性能研究

杨胜勇, 肖慎修, 陈天朗   

  1. 四川大学化学系, 成都, 610064
  • 收稿日期:1993-10-21 修回日期:1994-03-20 出版日期:1994-09-24 发布日期:1994-09-24
  • 通讯作者: 肖慎修.
  • 作者简介:杨胜勇,男,25岁,硕士.
  • 基金资助:

    国家自然科学基金

Studies on Electronic Structure and Catalytic Properties of Anderson and Waugh Heteropoly Anions

YANG Sheng-Yong, XIAO Shen-Xiu, CHEN Tian-Lang   

  1. Department of Chemistry, Sichuan University, Chengdu, 610064
  • Received:1993-10-21 Revised:1994-03-20 Online:1994-09-24 Published:1994-09-24

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。

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

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.

Key words: Heteropoly anions of Anderson and Waugh type, SCC-DV-Xα method, Electronic structures, Catalytic properties

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