Ir noble metal atoms/clusters on graphene support: Insights from aberration corrected-STEM and density functional theory

Abstract

The interactions of Iridium (Ir) noble metal atoms/clusters (Ir NMAs/NMCs) with graphene are investigated due to their remarkable catalytic performance, resulting from the use of 100 % metal atoms compared to nanoparticle counterparts. Using scanning transmission electron microscopy (STEM), various forms of Ir dispersed on graphene were observed, including single atoms, dimers, and trimers clusters. The STEM data further revealed inter-atomic distances of 2.83 Å and 2.96 Å for dimers and trimers which were 20 % and 17 % larger than the numbers found through density functional theory (DFT) calculations. The DFT calculations further showed that the Dirac-cone of graphene at Ir NMAs/NMCs locations changes to metallic form due to the emergence of energy states at the Fermi level. This effect results in non-zero effective masses of charge carriers but enhances their density of states (DOS) by 2-fold which is believed to increase the energy absorption efficiency of graphene in the infra-red range of radiation.