比利时鲁汶大学Yaroslav Filinchuk研究组经过不懈努力，在小孔氢合框架材料实现了高密度储氢气。该项研究成果发表在2024年2月6日出版的《自然—化学》上。

在该研究中，通过中子粉末衍射、体积气体吸附、非弹性中子散射和第一性原理计算，课题组研究了一种硼氢化镁框架，它具有小孔隙和部分负电荷的非平坦内部，有利于于氢气和氮气的吸收。氢气和氮气在孔隙中的吸附位置明显不同，其极限容量分别为2.33 H₂/Mg(BH₄)₂和0.66 N₂/Mg(BH₄)₂。氢分子的密度非常高，大约是液氢密度的两倍(144g H₂每升孔隙体积)。

小组还发现了一个由五个H₂分子组成的团簇，其中一个位置的H₂分子有旋转自由，而在另一个位置的H2分子有明确的方向，和与框架的定向相互作用。该研究表明，在环境压力下，密集堆积的氢可以稳定在小孔材料中。

据了解，纳米孔材料在储气方面引起了广泛的关注，但实现高容量储气仍然是个难题。

附：英文原文

Title: Small-pore hydridic frameworks store densely packed hydrogen

Author: Oh, Hyunchul, Tumanov, Nikolay, Ban, Voraksmy, Li, Xiao, Richter, Bo, Hudson, Matthew R., Brown, Craig M., Iles, Gail N., Wallacher, Dirk, Jorgensen, Scott W., Daemen, Luke, Balderas-Xicohtncatl, Rafael, Cheng, Yongqiang, Ramirez-Cuesta, Anibal J., Heere, Michael, Posada-Prez, Sergio, Hautier, Geoffroy, Hirscher, Michael, Jensen, Torben R., Filinchuk, Yaroslav

Issue&Volume: 2024-02-06

Abstract: Nanoporous materials have attracted great attention for gas storage, but achieving high volumetric storage capacity remains a challenge. Here, by using neutron powder diffraction, volumetric gas adsorption, inelastic neutron scattering and first-principles calculations, we investigate a magnesium borohydride framework that has small pores and a partially negatively charged non-flat interior for hydrogen and nitrogen uptake. Hydrogen and nitrogen occupy distinctly different adsorption sites in the pores, with very different limiting capacities of 2.33 H2 and 0.66 N2 per Mg(BH4)2. Molecular hydrogen is packed extremely densely, with about twice the density of liquid hydrogen (144gH2 per litre of pore volume). We found a penta-dihydrogen cluster where H2 molecules in one position have rotational freedom, whereas H2 molecules in another position have a well-defined orientation and a directional interaction with the framework. This study reveals that densely packed hydrogen can be stabilized in small-pore materials at ambient pressures.

DOI: 10.1038/s41557-024-01443-x

Source: https://www.nature.com/articles/s41557-024-01443-x