IRMOF‐8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption

Abstract

The use of porous materials, aimed at increasing gas storage capacity at lower pressures, exploits physical adsorption and is an emerging strategy that is being widely investigated. In this scope, porous materials such as metal organic frameworks (MOFs) are a viable alternative, where structural modifications can enhance the properties of these materials and improve the degree of adsorption for a given gas. In this work, we evaluated the adsorption of methane, hydrogen, and hydrogen sulfide gases on pure isoreticular MOF (IRMOF)‐8 and aluminum‐doped IRMOF‐8 using density functional theory Perdew‐Burke‐Ernzerhof/DZVP and semiempirical AM1, PM3, PM6, PM6‐DH+, PM6‐DH2, PM6‐D3, and PM7 methods. Adsorption isotherms were calculated by means of Grand Canonical Monte Carlo simulations. It was found that doping did not provide a significant increase in the amount of adsorbed methane and hydrogen gases. Conversely, doping led to a considerable increase for hydrogen sulfide capture.

B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs

“…Eigenvalues that exemplify the oscillation in density can be used to account for the kind of interaction taking place within a given molecule. When the eigenvalue factor (λ 2 )­ρ denotes values lesser than zero (0), such interaction is repulsive in nature Figure displays the NCI graph of COF-Al-BGN, COF-B-BGN, COF-Al-MET, and COF-B-MET.…”

“…When the eigenvalue factor (λ 2 )ρ denotes values lesser than zero (0), such interaction is repulsive in nature. 65 Figure 7 displays the NCI graph of COF-Al-BGN, COF-B-BGN, COF-Al-MET, and COF-B-MET. The blue ranges from −0.05 to −0.03 a.u., which shows strong attraction (hydrogen bond and halogen bond) of COF (covalent organic framework) with BGN (biguanides) and shows aluminum atom, boron atom in COF-B-BGN, and aluminum in COF-Al-MET; likewise, COF shows boron atom in MET.…”

Theoretical evaluation of the performance of IRMOFs and M-MOF-74 in the formation of 5-fluorouracil@MOF

“…40 In this context, the RASPA program 41 has been gaining prominence for having the GenericMOF force eld, which is highly indicated to treat these structures. 42 This is the case in the adsorption study carried out by Proenza and Longo, when applying the GenericMOF force eld to describe the interactions between ZIF-8 and 5FU. 35 In the MOF application as a drug carrier, the stability in the physiological environment and the toxicity of MOF in the humans should be highlighted.…”