Simulation of Near Edge X-ray Absorption Fine Structure (NEXAFS) Measurements of CO on Supported Pd Nanoparticles

Abstract

Near edge X-ray absorption fine structure (NEXAFS) measurements of CO on Pd nanoparticles have been simulated. This was achieved by calculating the CO π* resonance signal of CO on a nanoparticle both as a function of the angle of incidence (I vs θ) and the direction of the electric field vector E of the incident photon beam (I vs β), with the nanoparticle defined as a (111) top facet with { 111 } and { 100 } side facets. The dependence of the π* resonance intensity signal of CO covered nanoparticles on the particle geometry and orientation as well as the bond orientation of CO is examined. In addition, we compare our simulations to a set of C K-edge NEXAFS experimental data obtained from a single Pd nanoparticle decorated with CO. Our simulation predicts that the nanoparticle has a high lateral aspect ratio of 37.7 ± 4.1.