منابع مشابه
Water Adsorption and Insertion in MOF‐5
The high surface areas and tunable properties of metal−organic frameworks (MOFs) make them attractive materials for applications in catalysis and the capture, storage, and separation of gases. Nevertheless, the limited stability of some MOFs under humid conditions remains a point of concern. Understanding the atomic-scale mechanisms associated with MOF hydrolysis will aid in the design of new c...
متن کاملWater adsorption in hydrophobic MOF channels.
We report an investigation of water adsorption in the hydrophobic metal-organic framework Al(OH)(1,4-naphthalenedicarboxylate) by means of molecular simulation. We show how simple molecular models allow us to reproduce the experimental isotherm, and how grand canonical Monte Carlo simulations can help elucidate the question of the thermodynamic nature of the adsorption transition, which turns o...
متن کاملMethyl modified MOF-5: a water stable hydrogen storage material.
Water stable methyl modified MOF-5s have been synthesized via a solvothermal route. Methyl- and 2,5-dimethyl-modified MOF-5s show the same topology and hydrogen uptake capability as that of MOF-5. The H(2) uptake capacity of MOF-5, however, drops rapidly when exposed to the ambient air, whereas the H(2) uptake capacities of the methyl modified MOF-5s remain stable for 4 days.
متن کاملRole of Structural Defects in the Water Adsorption Properties of MOF-801
The nanoporous and tunable nature of metal− organic frameworks (MOFs) has made them promising adsorbents for water adsorption applications such as water harvesting and adsorptive heat pumps. In these applications, water adsorption properties in MOFs play a crucial role. However, understanding their structural defects and how defects influence adsorption thermodynamics remains limited to date. I...
متن کاملA density functional theory study of hydrogen adsorption in MOF-5.
Ab initio molecular dynamics in the generalized gradient approximation to density functional theory and ground-state relaxations are used to study the interaction between molecular hydrogen and the metal-organic framework with formula unit Zn4O(O2C-C6H4-CO2)3. Five symmetrically unique adsorption sites are identified, and calculations indicate that the sites with the strongest interaction with ...
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ژورنال
عنوان ژورنال: ACS Omega
سال: 2017
ISSN: 2470-1343,2470-1343
DOI: 10.1021/acsomega.7b01129