First-principles study of dehydration interfaces between diaspore and corundum, gibbsite and boehmite, and boehmite and γ-Al2O3: Energetic stability, interface charge effects, and dehydration defects

• Computational studies of interfaces can help elucidate dehydration pathways. Diaspore/corundum are atomically coherent and defect-free. Defects formed at gibbsite/boehmite boehmite/γ-Al 2 O 3 interfaces. Relaxation reveals the route formation interstitial H H, OH groups. Charge transfer across interface leads to electric dipoles. Aluminum hydrate were studied using a van der Waals density functional. The configurations investigated here as first exploration possible geometries, all found have reasonable probability occurring. From simulation cells, dehydration-related defects during relaxation was observed. between hydroxyl groups, separation groups atoms from lattice, resulted in chemisorbed gibbsite; boehmite, All show small amounts charge interface. Accumulation spaces lattice play role process well. present study shows potential for elucidating pathways atomic scale, offers various starting-points follow-up studies.