Adsorption on and surface composition of high-entropy metallic alloy nanoparticles

In nanoscience, high-entropy metallic alloy nanoparticles are a topic of current interest. The corresponding physicochemical aspects are, however, poorly understood. In this article, the focus is on the effect of adsorption on the surface composition of such nanoparticles. The proposed generic statistical model allows one to scrutinize adsorption on top or hollow sites in this context and to clarify the general trends in the phenomenon under consideration. The application of this model is aimed at CO and O adsorption on nanoparticles comprising typical catalytic metals and is based on the results of available DFT calculations. The appreciable adsorbate-induced change in surface composition of nanoparticles is predicted to be possible provided the pressure of adsorbing molecules is changed by several (∼5) orders of magnitude.