Calculation of the adsorption potential energy of water vapour on α-cristobalite

Abstract

The adsorption potential energy of water vapour on fully hydroxylated α-cristobalite has been calculated. Adsorbate–adsorbate and solid–adsorbate interactions of the physisorption type have been considered. The results show that every 84.5 Ų of α-cristobalite adsorb four water molecules with energies of –21.3 kcal mol^–1 and another four with energies of –15 kcal mol^–1, which is in good agreement with the experimental data published for this system.