化学
氢气储存
中子衍射
吸附
纳米孔
氢
分子
硼氢化
氮气
非弹性中子散射
结晶学
化学物理
中子散射
化学工程
散射
物理化学
有机化学
晶体结构
物理
光学
催化作用
工程类
作者
Hyunchul Oh,Nikolay Tumanov,Voraksmy Ban,Xiao Li,Bo Richter,M. Hudson,Craig Brown,Gail N. Iles,Dirk Wallacher,Scott W. Jorgensen,Luke L. Daemen,Rafael Balderas‐Xicohténcatl,Yongqiang Cheng,Anibal J. Ramirez‐Cuesta,Michael Heere,Sergio Posada‐Pérez,Geoffroy Hautier,Michael Hirscher,Torben R. Jensen,Yaroslav Filinchuk
标识
DOI:10.1038/s41557-024-01443-x
摘要
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 H 2 and 0.66 N 2 per Mg(BH 4 ) 2 . Molecular hydrogen is packed extremely densely, with about twice the density of liquid hydrogen (144 g H 2 per litre of pore volume). We found a penta-dihydrogen cluster where H 2 molecules in one position have rotational freedom, whereas H 2 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.
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