Molecular dynamics insights into the adsorption mechanism of acidic gases over iron based metal organic frameworks

Molecular dynamics insights into the adsorption mechanism of acidic gases over iron based metal organic frameworks

Abstract Amid global environmental challenges, particularly air pollution caused by toxic and acidic gases like H2S, SO2, CO2, and NO2, public health is increasingly at risk. Metal–organic frameworks (MOFs), distinguished by their crystalline structure, high porosity, tunable pore size, and diverse...

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Bibliographic Details
Main Authors: Rasool Pelalak, Thanh T. Thi, Fereshteh Golestanifar, Mohammadreza Aallaei, Zahra Heidari
Format: Article
Language:English
Published: Nature Portfolio 2025-07-01
Series:Scientific Reports
Subjects:
Fe-based metal organic framework (MIL-100(Fe))
Toxic and acidic gases pollutants
Adsorption processes
Molecular dynamics simulation
Gas permeability and diffusion coefficient calculations
Online Access:https://doi.org/10.1038/s41598-025-07163-7
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https://doi.org/10.1038/s41598-025-07163-7

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