Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Dalton transactions
دوره 40 15 شماره
صفحات -
تاریخ انتشار 2011