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A computational approach towards understanding hydrogen gas adsorption in Co–MIL-88A

机译：一种了解Co-MIL-88A中氢气吸附的计算方法

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摘要

Unsaturated metal centers in metal–organic framework MIL-88A are able to significantly enhance the amount of gas adsorbed at ambient temperatures and low pressures. This material has been investigated for various applications; however, it has not yet been tested for hydrogen storage. In this research, we examined the interaction of hydrogen gas (H2) with Co–MIL-88A by using the van der Waals dispersion-corrected density functional theory calculations. The H2 molecule was found to adsorb most favorably at the hollow site of the metal trimers in Co–MIL-88A because of the maximum overlap between the bonding state of the H2 molecule and the total density of state of the Co–MIL-88A. In addition, the hydrogen adsorption isotherms were also assessed by grand canonical Monte Carlo simulations. The results showed that Co–MIL-88A is one of the most effective H2 storage materials.
机译：金属有机框架MIL-88A中的不饱和金属中心能够显着提高环境温度和低压下的气体吸附量。已经对该材料进行了各种用途的研究。但是，尚未对其进行储氢测试。在这项研究中，我们使用范德华分散校正的密度泛函理论计算，研究了氢气（H 2 ）与Co–MIL-88A的相互作用。发现H 2 分子在Co–MIL-88A中的金属三聚体的中空部位吸附最有利，因为H的键合状态之间有最大的重叠 2 分子和Co–MIL-88A的状态总密度。此外，氢吸附等温线也通过经典的蒙特卡洛模拟进行了评估。结果表明，Co–MIL-88A是最有效的H 2 存储材料之一。

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