Calculation of adsorption potentials for water on rutile

Abstract

Adsorption potential calculations have been made for the adsorption of water onto ideal (100) and (110) faces of rutile. The results for the (110) face may be interpreted so as to be consistent with the published results of i.r. studies and temperature programmed desorption. The position in relation to the (100) face results remains unresolved. The effects of substituting Al³⁺ and Ti³⁺ for Ti⁴⁺ in the (110) surface plane have been investigated and predict a decrease in the adsorption potential of a water molecule.