首页|Computational screening of metal-organic frameworks for ammonia capture from humid air
Computational screening of metal-organic frameworks for ammonia capture from humid air
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NSTL
Elsevier
? 2021 Elsevier Inc.Metal-organic frameworks (MOFs) are potential adsorbents for ammonia capture. However, exploration of high-performing MOFs for ammonia adsorption from humid air is still challenging due to the competitive adsorption between ammonia and water molecules. In this work, high-throughput computational screening of 2932 CoRE MOFs for ammonia capture from humid air was carried out by grand canonical Monte Carlo (GCMC) simulations. It was found that the affinities or Henry's constant of MOFs towards ammonia and water molecules play a more important role in determining the ammonia capture performance than their structural properties. Hydrophobic MOFs exhibited higher ammonia selectivity, while hydrophilic MOFs possessed higher ammonia uptake regardless of the strong adsorption competition from water molecules. The coefficient describing the impacts of water adsorption on ammonia uptake (ICH2O_NH3) revealed that although water adsorption promoted the ammonia uptake in the MOFs with ICH2O_NH3 < 0, their ammonia uptake is still lower than that with ICH2O_NH3 > 0 due to their ultra-low affinity towards ammonia. Moreover, analysis of top performers from screening demonstrated that the competitive adsorption between ammonia and water can be identified by their similar density and potential energy distributions of adsorbed ammonia and water molecules.
Adsorption competitionAmmonia uptakeGrand canonical Monte Carlo simulationsHydrophilicSelectivity
Liu Z.、Liu Y.、Li S.、Wang X.、Li L.
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School of Energy and Power Engineering Huazhong University of Science and Technology
State Key Laboratory of NBC Protection for Civilian Research Institute of Chemical Defense
NSTL
Elsevier
