Proton transport inside metal organics frameworks (MOFs) plays an important role to understand and develop a new type of material for a high conductivity application. One of the possible pathways of this process is via water cluster which is confined inside the MOFs structure. In this work, the mechanism of proton transport is investigated within the Density Functional Theory (DFT) calculations. Different water clusters from dimer to pentamer and octamer, which are equivalent to water structures inside the tetrahedral and cubic cavities of MOF-801, respectively, were systematically considered. The results show that proton transfer inside the pentamer cluster has the lowest barrier around 16 kJ/mol. Moreover, the presence of electric fields has a strong effect on the mechanism and energy profile of the proton transfer in both pentamer and octamer cluster. Our DFT prediction of proton migration energies is supported by experimental data of high conducting MOFs such as MOF-801.

金属有机物框架（MOF）内的质子传输在理解和开发用于高电导率应用的新型材料方面起着重要作用。该过程的可能途径之一是通过水团簇，该团簇被限制在MOFs结构内部。在这项工作中，在密度泛函理论（DFT）计算中研究了质子传输的机理。系统地考虑了二聚体，五聚体和八聚体的不同水团，分别相当于MOF-801四面体和立方腔内的水结构。结果表明，五聚体簇内的质子传递具有最低的势垒，约为16 kJ / mol。而且，电场的存在对五聚体和八聚体簇中质子转移的机理和能量分布都有很大影响。我们对质子迁移能的DFT预测得到了高导电MOF（例如MOF-801）的实验数据的支持。