DFT Studies of Pt8V4Fe14 Nanoparticles and the O2 Adsorption

The ability to produce cheap and efficient catalysts for oxygen reduction is essential for cost reduction in fuel cells. This work reports the density functional theory (DFT) results of the investigation of ~1 nm trimetallic nanocatalysts of 26 atoms with a composition of Pt8V4Fe14. The relative stability of ~50 Pt8V4Fe14 nanoparticles (NPs) were analyzed to conclude that the most stable NPs had vanadium atoms located at the center of the NP with scattered platinum atoms attached to them from the outside. Adsorption of O2 on the most stable nanocatalyst was also analyzed at 14 various adsorption sites; it was determined that oxygen preferred to bond to vanadium and iron atoms located at the surface of the NP. Compared to the small sub-nanometer PtVFe clusters of the same composition, the O2 adsorption strength is slightly decreased on the ~1nm PtVFe NPs. These findings provided important insights into the effectiveness of PtVFe nanocatalysts towards oxygen reduction.