| 초록 |
Harvesting water from desert air is one of the key environmental related issues in the recent years. Among various class of materials, metal-organic framework (MOF) are used the efficient material for water harvesting. In this computational study, we demonstrate that Ni-IRMOF74-III MOF structure attached with azopyridine molecules can potentially undergo photochemically induced cis/trans transition, leading to significant enhancement in the H2O working capacity. Specifically, grand canonical Monte Carlo simulations indicate an high 0.20 kgkg-1 of H2O working capacity at 25 ℃ adsorption and 65 ℃ desorption conditions. More importantly, given that the cis/trans switching is predominantly responsible for the discrepancy in the H2O uptake, even in the mild condition of 35 ℃ desorption (10 ℃ diurnal temperature swing), the H2O working capacity is still very high at 0.18 kgkg-1. Our theoretical findings provide a blueprint to design the next generation water harvesting materials that can operate in mild conditions to expand its applicability in different regions around the world. |
