On length scales and approximations in the modelling of applied surface science phenomena

Abstract

<h2>Abstract</h2> Modern applied surface science offers a wealth of computationally accessible routes to describing important - and lesser - surface phenomena. Generally, these often involve systems which are supported, have thin-film components or which are extended. In response computational techniques have been developed to provide insight into surface phenomena in environments which are accessible to, and of interest to, the experimental scientist. Following significant interest in the applied surface science community, this presentation will focus on phenomena surrounding core-shell nanoparticles which have been seen to demonstrate enhanced catalytic activity. The nanoparticles used in these reactions are composed of an alloy core which is covered with a pure metal shell, and consequently an epitaxial mismatch will exist between the pure metal and the alloy. This mismatch has been created in a wide range of both thin film and core-shell studies and, generally – whether intentionally or not - studies of these systems focus on the consequences of this mismatch. This presentation will highlight the range of different computational approaches which are available to modern applied surface science and aim to highlight the more important length scales – with selected examples – and the appropriate computational technique for each scale.