摘要
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 [PM12 O40 (VO ) 2 ] n-(M =Mo ,n =5 ;M =V ,n =9) ,即 [PMo12 O40 (VO) 2 ] 5-(a)和 [PV12 O40 (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 (PM12 O40 ) 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 。
The electronic structures of the bi-capped Keggin type heteropoly anions [PM12O40(VO)(2)](n-) (M = Mo, n = 5; M = V, a = 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 (PM12O40)(n-) (M = Mo, n = 3; M = V, n = 15). The calculated results show that the formation of the two cam 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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2004年第23期2313-2318,共6页
Acta Chimica Sinica
基金
高等学校优秀青年教师教学科研奖励计划
国家自然科学基金 (No.2 98430 0 2 )资助项目
关键词
杂多阴离子
电子结构
催化性质
密度泛函理论
催化活性
DFT
离散变分方法
PM
PV
影响
bi-capped Keggin type heteropoly anion
[PM12O40(VO)(2)](5-)
[PV12O40(VO)(2)](19)
electronic structure
density functional theory
discrete variational method
