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 Å2 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.