Conversion Reaction of Polyoxometalates from Anderson Structure to Keggin Structure

Abstract

Aiming at developing synthetic methods of new Keggin-type polyoxometalates (POMs) that can mediate proton-conjugated 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.