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

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (23): 2313-2318. Previous Articles Next Articles

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. 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-Yue^1,2, HU Chang-Wei¹, LI Ping¹, XIANG Ming-Li¹, XIAO Shen-Xiu¹

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

Abstract

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

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WANG Jin-Yue, HU Chang-Wei, LI Ping, XIANG Ming-Li, XIAO Shen-Xiu. DFT-DVM Study on the Bi-capped Keggin Type Heteropoly Anions [PM₁₂O₄₀(VO)₂]^n--(M=Mo, n=5; M=V, n=9)[J]. Acta Chimica Sinica, 2004, 62(23): 2313-2318.

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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

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

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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