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本文使用ＳＣＣ－ＤＶ－Ｘａ程序计算了（ＰＭｏ６Ｖ６Ｏ（４０）￣（９－）的电子结构，并且与文献对（ＰＭｏ（１０）Ｖ２Ｏ（４０）（５－）、（ＰＭｏ（１２）Ｏ（４０）（３－）的计算结果进行了对比分析，认为钒取代会影响Ｋｅｇｇｉｎ结构的杂多阴离子的电子结构和催化性质，并且随着钒取代个数的递增，其氧化性降低，热稳定性也降低，但其催化能力却增强．（ＰＭ（１２）Ｏ（４０）（ｎ－）（Ｍ＝Ｍｏ，Ｖ）中Ｍ、Ｐ端氧Ｏｔ、桥氧Ｏｂ均具有催化活性，但随着钒取代个数的增加，钒以及与钒相连的Ｏ＿ｔ、Ｏ＿ｂ将成为更主要的催化活性中心，证实了实验中所确认的（ＶＯ＿２）￣＋是催化活性物种的结论。
The electronic structure of (PMo6V6O (40) ~ (9-)) was calculated using the SCC-DV-Xa program and was compared with those of the literature for PMo (10) ) (3-). It is considered that the substitution of vanadium affects the electronic structure and catalytic properties of the heteropolyanions of Keggin structure. With the increase of vanadium substitution number, the oxidation resistance decreases and the thermal stability (M = Mo, V), the O, O and O have the catalytic activity, but with vanadium substitution The increase of the number of vanadium and O_t, O_b linked to vanadium will become the more important catalytic activity centers, confirming the conclusion that (VO_2) ~ + in the experiment is a catalytically active species.