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

我们将结合化学交换和扩散实验、包括局部分辨(微拉曼光谱)的表征方法和最先进的密度泛函计算，来研究新的硼氢化物-水合物-氧化物-方钠石的传输和反应性质。当适度加热(150°C至350°C)时，BH4-方钠石形成[H3B(OH)]-、[H2B(OH)2]-、[HB(OH)3]-和[B(OH)4]-以及[H2BO]-、[B(OH)2O]-和[BO2]-类型的阴离子。这些物种在方钠石笼中的热力学稳定性和反应动力学尚不清楚。输运和反应性质与方钠石结构的特殊性质有关，方钠石结构承担着反应控制。它的目的是发现导致各种物种的机制，并找到控制反向反应的参数。

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.