Tuning gas transport and separation in ZIF-8 membranes via point defects: insights from non-equilibrium molecular dynamics

Key Points

• This study aims to explore how intrinsic defects in metal-organic framework membranes affect gas transport.
• Conducted non-equilibrium molecular dynamics simulations to analyze gas transport.
• Examined the effect of various intrinsic defects on membrane performance.
• Analyzed gas separation efficiency and permeability under different conditions.
• Identified significant variations in gas transport rates based on defect types.
• Demonstrated enhanced gas separation properties when optimizing defect concentration.
• Showed that certain defects can lead to structural stability and increased efficiency.