论文标题
磁滞曲线揭示了合作社Co $ _2 $吸附在二氨基 - 辅助金属有机框架中的微观来源
Hysteresis curves reveal the microscopic origin of cooperative CO$_2$ adsorption in diamine-appended metal-organic frameworks
论文作者
论文摘要
二氨基符合的金属{MG2（DobPDC）（Diamine）2 Adorb CO2的有机框架（MOFS）以合作的方式ADSORB CO2，在压力或温度下占用二氧化碳占用率突然变化。这种变化伴随着滞后。尽管滞后是第一阶相变的暗示，但我们表明，与该材料相关的滞后温度 - 占用曲线与存在相变的存在曲线不同。相反，在没有相变的情况下，在MOF的一维通道内，它们与CO2链聚合一致。我们对微观模型的模拟重现了这种动力学，并指向了在这种工业重要的材料类别中，在均衡，均衡的合理控制方面。
Diamine-appended metal{organic frameworks (MOFs) of the form Mg2(dobpdc)(diamine)2 adsorb CO2 in a cooperative fashion, exhibiting an abrupt change in CO2 occupancy with pressure or temperature. This change is accompanied by hysteresis. While hysteresis is suggestive of a firstorder phase transition, we show that hysteretic temperature-occupancy curves associated with this material are qualitatively unlike the curves seen in the presence of a phase transition; they are instead consistent with CO2 chain polymerization, within one-dimensional channels in the MOF, in the absence of a phase transition. Our simulations of a microscopic model reproduce this dynamics, and point the way toward rational control, in and out of equilibrium, of cooperative adsorption in this industrially important class of materials.
