Heterogeneous catalysis: looking forward with molecular simulation

Abstract Some of the areas in which we anticipate, over the next five years, notable advances in the application of molecular simulation to problems in heterogeneous catalysis are considered, in the context of recent progress to date. The areas specifically addressed are: • expanding access to methods, • quantitative structure-property relationships, • building structural models to focus or pre-screen experiments, • confidence in predicting local and extended structure • reaction mechanisms, barriers and kinetics, and • data for chemical process simulations. In each of these areas, we indicate why we consider the topic significant, provide reference to topical work and suggest opportunities for future developments.