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aiming at developing synthetic methods of new keggin-type polyoxometalates (POms) that can mediate protonconjugated multi-electron transfer reactions useful for efficient regeneration of fuels, we have investigated the reaction routes from anderson-type POms to keggin-type POms. The POm systems with various kinds of heteroatoms as their central cations were calculated using the Nudged Elastic Band (NEB) method as well as the first-principles electronic structure method. The effects of the heteroatoms on the reaction routes have been discussed.

Conversion Reaction of Polyoxometalates from Anderson Structure to Keggin Structure