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

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Abstract

Aluminum hydrate dehydration interfaces were studied using a van der Waals density functional. The interface configurations investigated here as a first exploration of possible interface geometries, were all found to have a reasonable probability of occurring. From gibbsite/boehmite and boehmite/γ-Al2O3 interface simulation cells, the formation of dehydration-related defects during relaxation was observed. H transfer between hydroxyl groups, and separation of hydroxyl groups and H atoms from the lattice, resulted in the formation of chemisorbed H2O and OH2 groups in gibbsite; in boehmite, the formation of OH2 groups and interstitial H was observed. All interfaces show a transfer of small amounts of charge across the interface. Accumulation of charge in spaces interstitial to the lattice was found to play a role in the dehydration process as well. The present study shows the potential of interface studies for elucidating dehydration pathways at the atomic scale, and offers various starting-points for follow-up studies.

Original languageEnglish
Article number148501
Number of pages15
JournalApplied Surface Science
Volume541
DOIs
Publication statusPublished - 2021

Keywords

  • Alumina
  • Aluminum hydrates
  • Dehydration
  • Density functional theory
  • Interfaces

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