State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level

Theoretical simulations of systems that represent heterogeneous catalysts constitute one of the main tools in the research for new catalytic materials. Theory plays a role in the three stages of the development ladder: characterisation, understanding and prediction. Due to the complexity of the computational methods, there is a strong need to integrate different models and cover the relevant scales in heterogeneous catalysis. This requirement constitutes an important drawback as scientists need training in several aspects of the problem including chemical, physical and engineering views of the modelling while keeping the experimental and industrial interests and needs in perspective. Here we present some of the latest developments in the field of theoretical simulations at the microscopic level while illustrating suitable examples that show how theory can shed light on several aspects of characterisation, activity, selectivity and long-term stability.