Chemical Softness as a Predictor for Reactivity at Metal Surfaces

Abstract

The problem of identifying and characterising the active sites for heterogeneous catalysis can be addressed by employing descriptors of reactivity, such as the local softness. A new method of calculating the local softness for metal surfaces was recently developed and in the present work has been applied to eighteen flat and stepped metal surfaces. The local softness has been visualised and shown to give insight into the potential reactivity of different sites. A more granular local measure of the softness – the atomic softness - has also been calculated and used to predict CO adsorption trends.