摘要：Cation and/or molecule transfer within nanoporous materials is utilized in lithium-ion secondary battery, ion exchange, hydrogen storage, molecular sensors, molecular filters, and so on. Here, we performed ab initio total energy calculation to derive the alkali cation potential in the Prussian blue analogues, (, Na, K, Rb, and Cs; , Ni, Mn, and Cd), with jungle-gym-type nanoporous framework. The potential curves of larger cations, that is, K
