Optimization of the Pore Structures of MOFs for Record High Hydrogen Volumetric Working Capacity.
Optimization of the Pore Structures of MOFs for Record High Hydrogen Volumetric Working Capacity.
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DOI：
10.1002/adma.201907995
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发表时间：
2020-04
期刊：
影响因子：
--
通讯作者：
Chen B
中科院分区：
文献类型：
--
作者：
Zhang X;Lin RB;Wang J;Wang B;Liang B;Yildirim T;Zhang J;Zhou W;Chen B
金属有机骨架材料具有可调的孔径、孔体积和孔几何形状，是一种很有前途的车载储氢材料。考虑到孔结构，孔体积和储氢容量之间的相关性进行了检查和合理化的两个经验公式来预测具有不同的孔几何形状的MOFs的储氢容量。在100 bar和77 K下，对于笼型MOFs，预测总氢吸附为ntot = 0.085 × Vp − 0.013 × Vp 2，对于通道型MOFs，预测总氢吸附为ntot = 0.076 × Vp − 0.011 × Vp 2，其中Vp是相应MOFs的孔体积。用几种MOFs对经验公式的预测结果进行了验证，平均偏差为5.4%。与先前的活性炭材料的方程相比，经验方程表现出上级准确性，特别是对于具有高表面积的MOF（即，SBET超过3000 m2 g−1）。在这些经验方程的指导下，检查了高度多孔的Zr-MOF NPF-200（NPF：Nebraska Porous Framework），其在77 K下具有出色的氢总吸附容量（65.7 mmol g−1），并在77 K下在100和5 bar之间记录了37.2 g L−1的高体积工作容量。
Metal–organic frameworks (MOFs) are promising materials for onboard hydrogen storage thanks to the tunable pore size, pore volume, and pore geometry. In consideration of pore structures, the correlation between the pore volume and hydrogen storage capacity is examined and two empirical equations are rationalized to predict the hydrogen storage capacity of MOFs with different pore geometries. The total hydrogen adsorption under 100 bar and 77 K is predicted as ntot = 0.085 × Vp − 0.013 × Vp2 for cage-type MOFs and ntot = 0.076 × Vp − 0.011 × Vp2 for channel-type MOFs, where Vp is the pore volume of corresponding MOFs. The predictions by these empirical equations are validated by several MOFs with an average deviation of 5.4%. Compared with a previous equation for activated carbon materials, the empirical equations demonstrate superior accuracy especially for MOFs with high surface area (i.e., SBET over ≈3000 m2 g−1). Guided by these empirical equations, a highly porous Zr-MOF NPF-200 (NPF: Nebraska Porous Framework) is examined to possess outstanding hydrogen total adsorption capacity (65.7 mmol g−1) at 77 K and record high volumetric working capacity of 37.2 g L−1 between 100 and 5 bar at 77 K.
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