In the present work, the incorporation of triethylenetetramine into the zeolitic imidazolate framework (ZIF-8) was explored to assess its effect on hydrogen sulfide uptake. A comprehensive characterization of the synthesized adsorbents was conducted through N2 adsorption-desorption, Thermogravimetric analysis (TGA), Fouriertransform infrared (FTIR), Field emission scanning electron microscope (FESEM), and X-ray diffraction (XRD) methods. The hydrogen sulfide uptake capacity of the modified adsorbents was investigated under diverse pressures and temperatures. The results revealed that at pressures below 1.5 bars, the hydrogen sulfide uptake of ZIF-8 incorporating triethylenetetramine was marginally higher than that of pristine ZIF-8. However, as the pressure increased, the bare ZIF-8 adsorbent exhibited superior hydrogen sulfide uptake compared to the triethylenetetramine-incorporated adsorbents. Furthermore, the hydrogen sulfide adsorption isotherms of the adsorbents were analyzed using the Monte Carlo method, and the computational results aligned well with the experimental data. Additionally, molecular dynamics simulations were employed to investigate the hydrogen sulfide diffusion coefficient in the synthesized adsorbents. The outcomes indicated that the introduction of triethylenetetramine into the ZIF-8 framework led to a reduction in the diffusion coefficient of hydrogen sulfide. This multifaceted approach combining experimental and computational methods provides a comprehensive understanding of the modified ZIF-8 adsorbents and their behavior in hydrogen sulfide uptake.
