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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (23): 2313-2318. 上一篇    下一篇

研究论文

双帽Keggin型杂多阴离子[PM12O40(VO)2]n-(M=Mo,n=5;M=V,n=9)的离散变分方法研究

王金月1,2, 胡常伟1, 李平1, 向明礼1, 肖慎修1   

  1. 1. 四川大学化学学院, 绿色化学与技术教育部重点实验室, 成都, 610064;
    2. 宜宾学院化学化工系, 宜宾, 644007
  • 投稿日期:2004-02-09 修回日期:2004-05-26 发布日期:2014-02-17
  • 通讯作者: 胡常伟,E-mail:gchem@scu.edu.cn E-mail:gchem@scu.edu.cn
  • 基金资助:
    高等学校优秀青年教师教学科研奖励计划和国家自然科学基金(No.29843002)资助项目.

DFT-DVM Study on the Bi-capped Keggin Type Heteropoly Anions [PM12O40(VO)2]n--(M=Mo, n=5; M=V, n=9)

WANG Jin-Yue1,2, HU Chang-Wei1, LI Ping1, XIANG Ming-Li1, XIAO Shen-Xiu1   

  1. 1. Key Laboratory of Green Chemistry and Technology, Ministry of Education, College of Chemistry, Sichuan University, Chengdu 610064;
    2. Department of Chemistry and Chemical Engineering, Yibin University, Yibin 644007
  • Received:2004-02-09 Revised:2004-05-26 Published:2014-02-17

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使用密度泛函理论的离散变分方法(DFT-DVM)研究了双帽Keggin型杂多阴离子[PM12O40(VO)2]n--(M=Mo,n=5; M=V,n=9),即[PMo12O40(VO)2]5- (a)和[PV12O40(VO)2]9- (b)的电子结构,讨论了双帽的形成对Keggin型杂多阴离子的电子结构和催化性质的影响,并与其Keggin型杂多阴离子(PM12O40)n-(M=Mo,n=3; M=V,n=15)的计算结果进行了对比分析,计算结果表明,双帽的形成对Keggin型杂多阴离子的电子结构产生了很大的影响,因而它们在催化活性上可能会表现出较大的差异.

关键词: 双帽Keggin型杂多阴离子(HPA), [PMo12O40(VO)2]5-, [PV12O40(VO)2]9-, 电子结构, 密度泛函理论(DFT), 离散变分方法(DVM)

The electronic structures of the bi-capped Keggin type heteropoly anions [PM12O40(VO)2]n--(M=Mo, n=5; M=V, n=9) have been calculated by the density functional theory coupled with the discrete variational method (DFT-DVM).The influences of the formation of the two caps on the electronic structure and the catalytic properties of the heteropoly anions were discussed, compared with the reported results of the Keggin type heteropoly anions (PM12-O40)n- (M=Mo, n=3; M=V, n=15).The calculated results show that the formation of the two caps exerts significant influences on the electronic structure of the Keggin type heteropoly anions, which may lead to major differences between these two clusters in participating in catalytic reactions.

Key words: bi-capped Keggin type heteropoly anion, [Pmo12O40(VO)2]5-, [PV112O40(VO)2]9-, electronic structure, density functional theory, discrete variational method