Point-defect-mediated dehydrogenation of AlH3

Based on hybrid density functional calculations, we propose a microscopic mechanism for the dehydrogenation of AlH3. Our results indicate that mass transport mediated by positively charged hydrogen vacancies (VH+) is likely the rate-limiting mechanism. The calculated activation energy of 1.72 eV is in good agreement with experimental values. The high formation energy and hence low concentration of VH+ explains why AlH3 does not decompose at room temperature, although it is thermodynamically unstable. Issues of maintaining charge neutrality are addressed.