Quantum chemical modeling of uranyl adsorption on mineral surfaces

Abstract

Abstract We overview quantum mechanical simulations that model the adsorption of actinide ions at solvated mineral surfaces. Pertinent examples illustrate the status of this emerging field of computational chemistry. In particular, we describe our own studies on uranyl adsorption on kaolinite. Already the few available results, from applications of density functional methods to cluster models or periodic slab models, show that such calculations are a useful complement to experimental investigations. Detailed information at the atomic level from accurate electronic structure calculations on well defined model systems helps to refine current interpretations of the chemical nature of uranyl adsorption species and to discover new features of these interface systems. Results from quantum mechanical simulations also provide a valuable reference for future experimental investigations.