Hanikel Nikita, Kurandina Daria, Chheda Saumil, Zheng Zhiling, Rong Zichao, Neumann S Ephraim, Sauer Joachim, Siepmann J Ilja, Gagliardi Laura, Yaghi Omar M
Department of Chemistry, University of California, Berkeley, California 94720, United States.
Kavli Energy Nanoscience Institute, University of California, Berkeley, California 94720, United States.
ACS Cent Sci. 2023 Mar 6;9(3):551-557. doi: 10.1021/acscentsci.3c00018. eCollection 2023 Mar 22.
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 is ()-5-(2-carboxylatovinyl)-1-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.
本文提出了一种用于生成具有卓越吸湿性能的金属有机框架（MOF）的连接体扩展策略。应用这种涉及实验和计算的设计方法，得到了MOF-LA2-1 {[Al(OH)(PZVDC)]，其中PZVDC为()-5-(2-羧基乙烯基)-1-吡唑-3-羧酸盐}，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，同时保持了MOF在长期吸收和释放循环下于干旱环境中收集水分的能力，并且降低了再生热和温度。密度泛函理论计算和蒙特卡罗模拟对框架结构、其孔隙内的水相互作用以及由此产生的水吸附等温线提供了详细的见解。
