Novel Structural Motifs in Low Energy Phases of LiAlH4

作者：Amsler Maximilian^*; Flores Livas Jose A; Tran Doan Huan; Botti Silvana; Marques Miguel A L; Goedecker Stefan

来源：Physical Review Letters, 2012, 108(20): 205505.

DOI：10.1103/PhysRevLett.108.205505

We identify a class of novel low energy phases of the hydrogen storage material LiAlH4 by using the ab initio minima hopping crystal structure prediction method. These phases are, unlike previous predictions and known structures of similar materials, characterized by polymeric networks consisting of Al atoms interlinked with H atoms. The most stable structure is a layered ionic crystal with P2(1)/c symmetry, and it has lower free energy than the previously reported structure over a wide range of temperatures. Furthermore, we carry out x-ray diffraction, phonon, and GW band-structure analysis in order to characterize this phase. Its experimental synthesis would have profound implications for the study of dehydrogenation and rehydrogenation processes and the stability problem of LiAlH4 for hydrogen storage applications.

• 出版日期2012-5-16
• 单位中国地震局