Incorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage.
Incorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage.
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DOI：
10.1039/c0fd90025g
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发表时间：
2011-08
影响因子：
3.4
通讯作者：
Lin Wang;Yingxin Sun;Huai Sun
中科院分区：
文献类型：
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作者：
Lin Wang;Yingxin Sun;Huai Sun
我们建议在多孔材料中引入由镁或钙离子和1，2，4，5-苯四氧阴离子(C6H2O4(4-))组成的双官能团来提高储氢能力。C6H2O4M2是高度稳定和极化的双官能团，根据RIMP2/TZVPP计算，每个基团为氢分子提供了18个(M=镁)或22个(M=Ca)结合位点，平均结合能约为每个氢分子10kJ mol(-1)。用该双官能团构建的两种多孔材料(PAF-Mg或PAF-Ca)在正常环境条件下的吸氢量都有显着提高。在233K和10 Mpa下，预测的PAF-Mg和PAF-Ca的重量吸收率分别为6.8和6.4wt%。这项工作表明，制备具有大量结合位和相对较低结合能的材料是实现高容量车载储氢的一条很有前途的途径。
We propose incorporating a bi-functional group consisting of magnesium or calcium cations and a 1,2,4,5-benzenetetroxide anion (C6H2O4(4-)) in porous materials to enhance the hydrogen storage capacity. The C6H2O4M2 bifunctional group is highly stable and polarized, and each group provides 18 (M = Mg) or 22 (M = Ca) binding sites for hydrogen molecules with an average binding energy of ca. 10 kJ mol(-1) per hydrogen molecule based on RIMP2/ TZVPP calculations. Two porous materials (PAF-Mg or PAF-Ca) constructed with the bi-functional groups show remarkable improvement in hydrogen uptakes at normal ambient conditions. At 233 K and 10 MPa, the predicted gravimetric uptakes are 6.8 and 6.4 wt% for PAF-Mg and PAF-Ca respectively. This work reveals that fabricating materials with large numbers of binding sites and relatively low binding energies is a promising approach to achieve high capacity for on-board storage of hydrogen.