PNNL

Abstract

We present for first time a combined experimental 3D electron tomography reconstruction and fractal dimensions based on DFT methods applying Neimarke-Kiselev equation for MoS2 and Co/MoS2 catalytic particles. Our results indicate particle porosity and fractal arrangement of atomic size S-Mo-S(Co) two dimensional layers to conform spherical shape particles. In order to correlate our results, we proceed with an extensive characterization that includes powder x-ray Rietveld refinement, Radial distribution Function (RDF), electron density maps, and textural properties using computational density functional theory methods and nitrogen sorption in order to understand porosity sites at surface and volume of spherical particles.