多孔材料中吸收的一般理论：限制多层理论
General Theory of Absorption in Porous Materials: The Restricted Multilayer Theory
摘要：
在本文中，我们提出了一种方法的推广吸附轻气体在多孔材料。这一新理论超越了朗缪尔和BET理论，这些理论是标准方法，由于它们对可能的吸附层数量的非物理假设，限制了对结晶多孔材料的应用。推导出更一般的方程为任何结晶多孔框架;限制多层理论（RMT）。我们的方法允许只考虑多孔框架的几何约束和客体分子与框架的相互作用能的气体吸收的测定。在此基础上，计算了不同温度和压力下的吸附焓最佳值。我们还提出了使用这个理论来确定拓扑等价框架系列的最佳接头长度。我们通过将其应用于金属有机框架（MOF）来验证这种理论方法，并表明它再现了7种不同材料的实验结果。我们得到的通用方程的最佳连接长度给定的多孔框架的拓扑结构。这项工作将通用方程应用于MOFs和H $_2$以创建储能材料，然而该理论可以应用于其他结晶多孔材料和轻气体，这打开了通过首先仅考虑多孔材料的几何约束来设计下一代储能材料的可能性。
英文摘要：
In this paper we present an approach for the generalization of adsorption of light gases in porous materials. This new theory goes beyond the Langmuir and BET theories, which are the standard approaches that have limited application to crystalline porous materials by their unphysical assumptions on the amount of possible adsorption layers. The derivation of the more general equation for any crystalline porous framework is presented; the Restricted Multilayer Theory (RMT). Our approach allows the determination of gas uptake considering only geometrical constraints of the porous framework and the interaction energy of the guest molecule with the framework. Based on this theory, we calculated optimal values for the adsorption enthalpy at different temperatures and pressures. We also present the use of this theory to determine the optimal linker length for a topological equivalent framework series. We validate this theoretical approach by applying it to Metal-Organic Frameworks (MOF) and show that it reproduces the experimental results for 7 different reported materials. We obtained the universal equation for optimal linker length given the topology of a porous framework. This work applied the general equation to MOFs and H$_2$ to create energy storage materials, however this theory can be applied to other crystalline porous materials and light gases, which opens the possibility of designing the next generations of energy storage materials by first considering only the geometrical constraints of the porous materials.
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