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

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IRMOF‐8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-10-24 , DOI: 10.1002/qua.26510
Nailton Martins Rodrigues _{1,

2} , José Diogo Lisboa Dutra ₂ , João B. L. Martins ₁ , Ricardo Oliveira Freire ₂

Affiliation

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.

中文翻译：

IRMOF-8：铝对氢，甲烷和硫化氢吸附的理论评价

多孔材料的使用旨在提高低压下的气体存储能力，它利用了物理吸附，并且正在被广泛研究。在此范围内，多孔材料（例如金属有机骨架（MOF））是可行的替代方案，其中结构修改可以增强这些材料的性能并改善对给定气体的吸附程度。在这项工作中，我们使用密度泛函理论Perdew-Burke-Ernzerhof / DZVP以及半经验AM1，PM3，C，M和H来评估甲烷，氢气和硫化氢气体在纯等孔MOF（IRMOF）-8和铝掺杂IRMOF-8上的吸附。 PM6，PM6-DH +，PM6-DH2，PM6-D3和PM7方法。吸附等温线是通过Grand Canonical Monte Carlo模拟计算的。已经发现，掺杂并不能显着增加甲烷和氢气的吸附量。相反，掺杂导致硫化氢捕获的显着增加。

更新日期：2020-10-24

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