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The effect of electron correlation on the adsorption of hydrogen fluoride and water on magnesium fluoride surfaces

Kanaki, Elisavet and Sansone,Giuseppe and Maschio, Lorenzo and Paulus, Beate – 2015

We have performed periodic density functional and periodic local MP2 calculations for the adsorption of hydrogen fluoride and water on the four low index surfaces (001), (100), (101) and (110) of magnesium fluoride. While the adsorption of HF is described well using B3LYP, MP2 is required for a good description of the adsorption of H2O. Post-optimization dispersion corrections of B3LYP are found to consistently overestimate the adsorption energy. The coordination of surface cations, the presence of hydroxyls on the surface, as well as the coverage appear to play an equally important role in the adsorption.

Title
The effect of electron correlation on the adsorption of hydrogen fluoride and water on magnesium fluoride surfaces
Author
Kanaki, Elisavet and Sansone,Giuseppe and Maschio, Lorenzo and Paulus, Beate
Date
2015
Identifier
DOI: 10.1039/C5CP02017D
Source(s)
Citation
Phys. Chem. Chem. Phys. 2015, 17, 18722-18728