Nanoporous MOF-303 Performance for Atmospheric Water Harvesting in the Presence of Airborne Contaminants: GCMC and DFT Simulations

This study assesses the suitability of MOF-303 for atmospheric water harvesting (AWH) in polluted environments using Grand Canonical Monte Carlo (GCMC) and density functional theory (DFT) methods. GCMC simulations validated MOF-303’s water adsorption capacity, closely aligned with experimental data. Simulated H 2 O uptake was 0.50 g/g at 298 K and 3000 Pa, with binding energies for the first four water molecules ranging from −71.86 to −47.35 kJ/mol. MOF-303 exhibited a strong affinity for SO 2, with an uptake of 0.40 g/g at 298 K and 3000 Pa, while the uptake of NO and NO 2 was minimal. SO 2 uptake gradually increased with pressure, unlike the steplike behavior observed in water adsorption, with binding energies increased from −41 to 39.64 kJ/mol for the first four SO 2 molecules. In mixed-component scenarios of H 2 O and SO 2, H 2 O demonstrated dominant adsorption behavior over SO 2, even with increasing SO 2 concentrations, which delayed the characteristic steep step in the H 2 O adsorption isotherm. Conversely, SO 2 uptake peaked at low pressure and then sharply declined to nearly zero. The maximum selectivity for SO 2 over H 2 O did not exceed 0.3. Overall, MOF-303 proves to be a promising material for AWH, even in polluted environments. This study offers valuable insights for optimizing MOF-303 for practical deployment in diverse environmental settings, enhancing its potential for SO 2 detection, capture, and air quality control strategies.