Effect of aluminum vacancies on the H 2 O 2 or H 2 O interaction with a gamma-AlOOH surface. A solid-state DFT study

Alexander G. Medvedev, Alexey A. Mikhaylov, Ivan Yu Chernyshov, Mikhail V. Vener*, Ovadia Lev, Petr V. Prikhodchenko

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


The adsorption of a single H 2 O 2 or H 2 O molecule on a family of periodic slab models of γ-AlOOH is studied by solid-state DFT. The single H 2 O 2 or Н 2 О molecule interacts with the perfect (010) slab by intermolecular hydrogen bonds (H-bonds). In the models of γ-AlOOH with oxygen and aluminum vacancies, H 2 O 2 or Н 2 О also forms covalent O∙∙∙Al bonds. The energies of covalent O∙∙∙Al and H-bonds are estimated by a combined approach based on simultaneous consideration of the total binding energies with BSSE correction and empirical schemes of the Н-bond energy evaluation. The O∙∙∙Al bond energy ranges from ~75 to ~156 kJ mol −1 . The total energy of H-bond interactions in the case of H 2 O 2 exceeds that of Н 2 О by ~30 kJ mol −1 for all considered slab models. In contrast to Н 2 О, a H 2 O 2 molecule always forms two H-bonds as the proton donor. The energy of these bonds noticeably increase on defect γ-AlOOH surfaces in comparison with the perfect slab due to formation of short (strong) H-bonds by adsorbed H 2 O 2 .

Original languageAmerican English
Article numbere25920
JournalInternational Journal of Quantum Chemistry
Issue number13
StatePublished - 5 Jul 2019

Bibliographical note

Funding Information:
This study was supported by the Russian Science Foundation (grant №16-13-00110).

Publisher Copyright:
© 2019 Wiley Periodicals, Inc.


  • catalytic center
  • intermolecular H-bond energy/enthalpy
  • oxygen and aluminum vacancies
  • perfect and defect slab models
  • the Bader analysis of periodic electron density


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