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Molecular dynamics simulations combined with periodic electronic structurecalculations are performed to decipher structural, thermodynamical anddynamical properties of the interfaced vs. confined water adsorbed in hexagonal1D channels of the 2D layered electrically conductive Cu3(HHTP)2 and Cu3(HTTP)2metal-organic frameworks (HHTP=2,3,6,7,10,11-hexahydroxytriphenylene and HTTP =2,3,6,7,10,11-hexathiotriphenylene). Comparing water adsorption in bulk vs.slab models of the studied 2D MOFs shows that water is preferentially adsorbedon the framework walls via forming hydrogen bonds to the organic linkers ratherthan by coordinating to the coordinatively unsaturated open-Cu2+ sites. Theorypredicts that in Cu3(HTTP)2 the van der Waals interactions are stronger whichhelps the MOF maintain its layered morphology with allowing very little watermolecules to diffuse into the interlayer space. Data presented in this work aregeneral and helpful in implementing new strategies for preserving the integrityas well as electrical conductivity of porous materials in aqueous solutions.

Unravelling Water Stability and Electrical Conductivity of 2D Layered Metal-Organic Frameworks in Aqueous Solutions