Thermodynamic analysis of alane and borane clusters for hydrogen storage

Abstract

In this paper, thermodynamic stability of adequate candidates to hydrogen storage materials, such as polymeric boron hydride and polymeric aluminum hydride, are compared with the use of Avogadro. We found the borane clusters tend to have higher optimized energy than the alane clusters. In addition, we identified (AlH3)n isomers whose optimized energy seem to contradict the results of a different study.