Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties†
Abstract
The topological diversity of lithium-boron imidazolates LiB(imid)4 was studied by combining topological enumeration and ab initio DFT calculations. The structures based on zeolitic rho, gme and fau nets are shown to be stable and have high total hydrogen uptake (6.9–7.8 wt.%) comparable with that of MOF-177.
- This article is part of the themed collection: Contributions of inorganic chemistry to energy research
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