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Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage propertiesBaburin, Igor A., Assfour, Bassem, Seifert, Gotthard, Leoni, Stefano 31 March 2014 (has links) (PDF)
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. / Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
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Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage propertiesBaburin, Igor A., Assfour, Bassem, Seifert, Gotthard, Leoni, Stefano January 2011 (has links)
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. / Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
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