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The adsorption of a single H2O2 or H2O molecule on a family of periodic slab models of γ‐AlOOH is studied by solid‐state DFT. The single H2O2 or Н2О molecule interacts with the perfect (010) slab by intermolecular hydrogen bonds (H‐bonds). In the models of γ‐AlOOH with oxygen and aluminum vacancies, H2O2 or Н2О also forms covalent O∙∙∙Al bonds. The energies of covalent O∙∙∙Al and H‐bonds are estimated...
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