LAUSR

Abstract We have performed periodic first-principles calculations for the adsorption of hydrogen fluoride on the three low index surfaces (111), (110) and (100) of alkaline earth metal fluorides MF2 (M = Ca, Sr and Ba). Adsorption energies were calculated using the two density functionals PBE and PBE0, Hartree–Fock and dispersion correction to PBE. We found that PBE and PBE0 yield similar adsorption energies, both predicting stronger adsorption than Hartree–Fock, and the largest energies were calculated with PBE-D3 correction. Adsorption structures and energies are discussed for different HF coverages, at the PBE level. Both, the interactions of HF with the surface fluorine anions and the interactions among the adsorbed HF molecules are found to play a crucial role in the adsorption process.