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Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites
Physical Chemistry Chemical Physics ( IF 3.3 ) Pub Date : 2021-1-20 , DOI: 10.1039/d0cp05923d
Mohammad R Momeni 1 , Zeyu Zhang 1 , David Dell'Angelo 1 , Farnaz A Shakib 1
Affiliation  

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.

中文翻译:

测量二维 MOF 水溶液中的范德华相互作用:当水比开放金属位点更喜欢有机接头时

分子动力学模拟与周期性电子结构计算相结合,以破译吸附在二维层状导电 Cu 3 (HHTP) 2和 Cu 3 (HTTP) 2的六边形一维通道中的界面水与约束水的结构、热力学和动力学特性金属-有机框架(HHTP = 2,3,6,7,10,11-hexahydroxytriphenylene 和 HTTP = 2,3,6,7,10,11-hexathiotriphenylene)。比较所研究的 2D MOF 的块体模型平板模型中的水吸附情况表明,水通过以下方式优先吸附在框架壁上与有机接头形成氢键,而不是通过与配位不饱和的开放式Cu 2+位点配位。理论预测,在 Cu 3 (HTTP) 2中,范德华相互作用更强,这有助于 MOF 保持其分层形态,允许非常少的水分子扩散到层间空间中。这项工作中提供的数据是通用的,有助于实施新的策略,以保持水溶液中多孔材料的完整性和导电性。
更新日期:2021-01-25
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