Screening of zeolites for H2S adsorption in mixed gases: GCMC and DFT simulations

Hydrogen sulfide capture and removal technologies: A comprehensive review of recent developments and emerging trends

“…A similar study by Song et al [265] for various all-silica zeolites found that the best materials for H 2 S adsorption have an accessible surface area of 800-1600 m 2 ⋅g − 1 and a pore diameter of 0.7-0.9 nm, which are approximately in the range of the values reported by Yan et al [264]. They observed that the Van der Waals force is dominant at low pressures and that space or cavity size of zeolites assumes a critical role at high pressures.…”

Construction of Sunflower-like Superstructure of CHA Zeolite through Oriented Attachment for Superior CO2 Separation Performance via Thermodynamic–Kinetic Synergistic Adsorption

“…Remarkably, CO 2 molecules exhibit a preference for adsorption within the pockets, engaging in multiscale interactions with the oxygen atoms in the pores. The surrounding atoms in the confined pores of CHA zeolites can provide the short-range dispersion potential energy and the long-range electrostatic potential energy to the gas molecules. , Notably, the carbon (C) atom of CO 2 molecules is opt to interact with the oxygen (O) atom of the CHA zeolite, resulting in a C–O distance of 2.39 Å that is significantly shorter than the sum of the van der Waals radii of O and C (as shown in Figure d). These findings suggest that the confined pores of CHA play a vital role in enhancing the binding strength of CO 2 with the pore surface.…”

Lithium-Ion Doping for Enhanced Hydrogen Sulfide Adsorption on Metal–Organic Frameworks: Grand Canonical Monte Carlo and Density Functional Theory Simulations

“…The following equations were used in all the simulations and calculations: Adsorption energy calculation formula: , normalΔ E normala normald normals = E normalt normalo normalt normala normall − E normalM normalO normalF normals − E H 2 normalS where Δ E ads is the interaction energy between the MOFs and H 2 S molecules, E total is the total system energy, E MOFs is the adsorbent energy, and E H 2 S is the adsorbate energy. To estimate the thermodynamic interaction between the H 2 S molecules and framework, the following equation was adopted to calculate Q st Q normals normalt = R T − ⟨ ν N ⟩ − ⟨ ν ⟩ ⟨ N ⟩ ⟨ N 2 ⟩ − false⟨ normalN false⟩ 2 where ⟨ν⟩ denotes the average potential energy of the adsorbed molecules, ⟨ N ⟩ represents the average number of adsorbed molecules, R denotes the gas constant, and T represents the temperature. Nonbond energy calculation formula normalΔ E normaln normalo normaln normalb normalo normaln normald = E normalv normald normalw + E normale normall normale normalc normalt normalr normalo normals normalt normala normalt normali normalc where Δ E nonbond is the change in nonbonding interaction energy, E vdw is the van der Waals ...…”

“…The following equations were used in all the simulations and calculations: Adsorption energy calculation formula: , where Δ E ads is the interaction energy between the MOFs and H 2 S molecules, E total is the total system energy, E MOFs is the adsorbent energy, and E H 2 S is the adsorbate energy. To estimate the thermodynamic interaction between the H 2 S molecules and framework, the following equation was adopted to calculate Q st where ⟨ν⟩ denotes the average potential energy of the adsorbed molecules, ⟨ N ⟩ represents the average number of adsorbed molecules, R denotes the gas constant, and T represents the temperature. Nonbond energy calculation formula where Δ E nonbond is the change in nonbonding interaction energy, E vdw is the van der Waals force interaction energy, and E electrostatic is the electrostatic interaction energy.…”