Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties.
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.
Max-Planck-Institut für chemische Physik fester Stoffe, Nöthnitzer Strasse 40, D-01187, Dresden, Germany.
Igor A
IA
Baburin
Bassem
B
Assfour
Gotthard
G
Seifert
Stefano
S
Leoni