MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting,ACS Central Science

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MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting
ACS Central Science ( IF 12.7 ) Pub Date : 2023-03-05 , DOI: 10.1021/acscentsci.3c00018
Nikita Hanikel _{1,

2} , Daria Kurandina _{1,

2} , Saumil Chheda ₃ , Zhiling Zheng _{1,

2,

4} , Zichao Rong _{1,

2,

4} , S Ephraim Neumann _{1,

2} , Joachim Sauer ₅ , J Ilja Siepmann ₃ , Laura Gagliardi ₆ , Omar M Yaghi _{1,

2,

4,

7}

Affiliation

A linker extension strategy for generating metal–organic frameworks (MOFs) with superior moisture-capturing properties is presented. Applying this design approach involving experiment and computation results in MOF-LA2-1 {[Al(OH)(PZVDC)], where PZVDC^2– is (E)-5-(2-carboxylatovinyl)-1H-pyrazole-3-carboxylate}, which exhibits an approximately 50% water capacity increase compared to the state-of-the-art water-harvesting material MOF-303. The power of this approach is the increase in pore volume while retaining the ability of the MOF to harvest water in arid environments under long-term uptake and release cycling, as well as affording a reduction in regeneration heat and temperature. Density functional theory calculations and Monte Carlo simulations give detailed insight pertaining to framework structure, water interactions within its pores, and the resulting water sorption isotherm.

中文翻译：

用于增强大气水收集的 MOF 链接子扩展策略

提出了一种用于生成具有优异吸湿性能的金属有机骨架 (MOF) 的连接子延伸策略。将这种涉及实验和计算结果的设计方法应用于 MOF-LA2-1 {[Al(OH)(PZVDC)]，其中 PZVDC ^2–是 ( E )-5-(2-carboxylatovinyl)-1 H-pyrazole-3-carboxylate}，与最先进的集水材料 MOF-303 相比，其水容量增加了约 50%。这种方法的优势在于增加了孔隙体积，同时保留了 MOF 在干旱环境中长期吸收和释放循环中收集水分的能力，并降低了再生热量和温度。密度泛函理论计算和蒙特卡洛模拟提供了有关框架结构、孔隙内水相互作用以及由此产生的吸水等温线的详细信息。

更新日期：2023-03-05

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