Density functional theory study of uni- and bi-metallic small Pt and Ni clusters for fuel conversion applications

Abstract

In this work, we employed density functional theory calculations to probe the binding characteristics of C and OH on small uni-metallic (Pt3 and Ni3) and bi-metallic (Pt2Re and Ni2Fe) clusters for energy conversion applications. Both uni-metallic and bi-metallic clusters were found to possess relatively good HOMO-LUMO gaps, indicating that the clusters are electronically stable against excitations and high energy environment. It is found that the introduction of foreign atoms on uni-metallic clusters impacts C and OH binding characteristics, which could be useful in the design and fine-tuning of novel nanocatalysts for energy conversion applications such as CO/CO2 methanation and hydrogenation reactions. It is further inferred that Pt3 and Pt2Re clusters bind C and OH moderately, and could be utilized in further studies concerning energy conversion.