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Rational Design of a Low-Cost High-Performance Metal–OrganicFramework for Hydrogen Storage and Carbon Capture

机译：低成本高性能金属有机材料的合理设计储氢和碳捕集框架

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摘要

We present the in silico design of a MOF-74 analogue, hereon known as M2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small-molecule adsorption properties over the original M2(DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphatic ligand which is smaller than the aromatic 2,5-dioxidobenzene-1,4-dicarboxylate (DOBDC), the M2(DHFUMA) framework has a reduced channel diameter, resulting in higher volumetric density of open metal sites and significantly improved volumetric hydrogen (H2) storage potential. Furthermore, the reduced distance between two adjacent open metal sites in the pore channel leads to a CO2 binding mode of one molecule per two adjacent metals with markedly stronger binding energetics. Through dispersion-corrected density functional theory (DFT) calculations of guest–framework interactions and classical simulation of the adsorption behavior of binary CO2:H2O mixtures, we theoretically predict the M2(DHFUMA) series as an improved alternative for carbon capture over the M2(DOBDC) series when adsorbing from wet flue gas streams. The improved CO2 uptake and humidity tolerance in our simulations is tunable based upon metal selection and adsorption temperature which, combined with the significantly reduced ligand expense, elevates thismaterial’s potential for CO2 capture and H2 storage. The dynamical and elastic stabilities of Mg2(DHFUMA) were verified by hybrid DFT calculations, demonstratingits significant potential for experimental synthesis.
机译：我们介绍了MOF-74类似物的计算机设计，此后称为M2（DHFUMA）[M = Mg，Fe，Co，Ni，Zn]，具有比原始M2（DOBDC）系列更高的小分子吸附性能。由脂肪族配体2,3-二羟基富马酸酯（DHFUMA）构成，它比芳香族2,5-二氧化苯-1,4-二羧酸酯（DOBDC）小，M2（DHFUMA）骨架的通道直径减小，从而导致更高的通道直径。金属开孔的体积密度，并显着提高了体积氢（H2）的存储潜力。此外，孔通道中两个相邻的开放金属位点之间的距离减小，导致每两个相邻的金属具有一个分子的CO2结合模式，具有明显更强的结合能。通过客体-骨架相互作用的色散校正密度泛函理论（DFT）计算以及二元CO2：H2O混合物的吸附行为的经典模拟，我们从理论上预测了M2（DHFUMA）系列是在M2（从湿烟气流中吸收时的DOBDC）系列。在我们的模拟中，改善的CO2吸收和湿度耐受性可根据金属的选择和吸附温度进行调整，这与配体费用的显着降低相结合，可以提高材料的二氧化碳捕获和氢气存储潜力。通过混合DFT计算验证了Mg2（DHFUMA）的动力学和弹性稳定性，证明了具有巨大的实验合成潜力。

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