Adsorption of HF and HCl on the β-AlF3 (100) surface

摘要: The current study employs hybrid-exchange density functional theory to investigate the adsorption of HF and HCl under-coordinated Al ions on β-AlF3 (100) surface. It is shown that geometries adsorbates are strongly dependent coverage. Furthermore, leads a number distinct structures have very similar energies. proposed this result may explain high catalytic activity aluminium fluoride chloro-fluoride surfaces towards chlorine–fluorine exchange reactions. stretching bending frequencies H–F H–Cl bonds at half full monolayer coverage also calculated vibrational spectrum found be site frequency shifts provide, therefore, mechanism for experimentally characterising these surfaces.