论文标题
水溶液中2D分层金属有机框架的水稳定性和电导率
Unravelling Water Stability and Electrical Conductivity of 2D Layered Metal-Organic Frameworks in Aqueous Solutions
论文作者
论文摘要
分子动力学模拟与周期性电子结构计算相结合，以对2D层次导电CU3（HHTP）2和CU3（HHTTP）2和CU3（HTTP）2 Metal-Organiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganiganigangic Sriferatiganiganiganiganiganiganiganic Sriferatiganiganigangericssss Sexagonal 1D通道的接口与密闭水的结构，热力学和动力学特性进行解密结构，热力学和动力学特性。 （HHTP = 2,3,6,7,10,11-HEXHYDROXYTRIPHENYLENE和HTTP = 2,3,6,7,10,11-11-HEXATHATHIOTRIPHENYLENE）。比较研究2D MOF的散装与平板模型中的水吸附表明，水优先通过与有机接头的氢键形成氢键，而不是通过协调不饱和的开放式CU2+站点来吸附在框架壁上。理论预测，在Cu3（HTTP）2中，范德华相互作用更强，这有助于MOF保持其分层的形态，从而使很少的水分子扩散到层间空间中。这项工作中介绍的数据是一般的，有助于实施新策略，以保留水溶液中多孔材料的完整性和电导率。
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of the 2D layered electrically conductive Cu3(HHTP)2 and Cu3(HTTP)2 metal-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 adsorbed on the framework walls via forming hydrogen bonds to the organic linkers rather than by coordinating to the coordinatively unsaturated open-Cu2+ sites. Theory predicts that in Cu3(HTTP)2 the van der Waals interactions are stronger which helps the MOF maintain its layered morphology with allowing very little water molecules to diffuse into the interlayer space. Data presented in this work are general and helpful in implementing new strategies for preserving the integrity as well as electrical conductivity of porous materials in aqueous solutions.
