Transport and reaction properties of new Bor-hydride-hydrate-oxide sodalites

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The transport and reaction properties of new Bor-hydride-hydrate-oxide-sodalites will be investigated using a combination of chemical exchange and diffusion experiments, characterisation methods involving local resolution (Micro-Raman spectroscopy) and DFT-state of the art calculations. BH4-sodalites form anions of type [H3B(OH)]-, [H2B(OH)2]-, [HB(OH)3]- and [B(OH)4]- and also [H2BO]-, [B(OH)2O]- and [BO2]- when moderately heated (between 150°C and 350°C). The thermodynamic stability and reaction kinetics of these species in the sodalite cages is unknown. The transport and reaction properties are related to the extraordinary properties of the sodalite structure which bears a reaction control. It is the aim to discover the mechanisms which lead to the various species and to find the parameters which govern the backreactions.