MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting

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 PZVDC2– 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.