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采用密度泛函方法,在BP86/TZP水平上研究了Anderson型杂多酸[XW6O24]8-(X=Pt,Ni)的电子结构,成键特征和氧化还原性质。结果显示[PtW6O24]8-和[NiW6O24]8-的电子结构和成键特征相似。[NiW6O24]8-的氧化能力高于[PtW6O24]8-。
The electron structure, bond formation and redox properties of Anderson heteropolyacid [XW6O24] 8- (X = Pt, Ni) were studied at the BP86 / TZP level using density functional theory. The results show that [PtW6O24] 8- and [NiW6O24] 8- have similar electronic structures and bonding characteristics. The oxidation capacity of [NiW6O24] 8- is higher than that of [PtW6O24] 8-.