吸附
氢键
小型商用车
金属有机骨架
分子
化学
多孔性
化学工程
分子动力学
化学物理
拓扑(电路)
纳米技术
材料科学
计算化学
物理化学
有机化学
数学
组合数学
工程类
作者
Hilliary O. Frank,Francesco Paesani
标识
DOI:10.26434/chemrxiv-2023-x5vsg
摘要
Metal-organic frameworks (MOFs), with their unique porous structures and versatile functionality, have emerged as promising materials for adsorption, separation, and storage of diverse molecular species. In this study, we investigate water adsorption in MOF-808, a prototypical MOF that shares the same secondary building unit (SBU) as UiO-66, and elucidate how differences in topology and connectivity between the two MOFs influence the adsorption mechanism. To this end, molecular dynamics (MD) simulations were performed to calculate several thermodynamic and dynam- ical properties of water in MOF-808 as a function of relative humidity (RH), from the initial adsorption step to full pore filling. At low RH, the μ3-OH groups of the SBUs form hydrogen bonds with the initial water molecules entering the pores, which triggers the filling of these pores before the μ3-OH groups in other pores become en- gaged in hydrogen bonding with water molecules. Our analyses indicate that the pores of MOF-808 become filled by water sequentially as the RH increases. A similar mechanism has been reported for water adsorption in UiO-66, a MOF that shares the same SBU with MOF-808. Despite this similarity, our study highlights distinct ther- modynamic properties and framework characteristics that influence the adsorption process differently in MOF-808 and UiO-66.
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