Date: June 24, 2013
Creator: Hu, Minmin; Linder, Douglas P.; Buongiorno Nardelli, Marco & Striolo, Alberto
Description: Article on hydrogen adsorption on platinum-gold bimetallic nanoparticles. Abstract: Using ab initio density functional theory, we investigate how hydrogen interacts with Pt-Au bimetallic nanoparticles (NPs) of various compositions. Several Au, Pt, and Pt-Au NPs of 85 atoms are considered. The results indicate that both the adsorption energy and the geometry of the most favorable adsorption sites are dependent on the local distribution of metal atoms. On some adsorption sites, our results suggest that the hydrogen adsorption on Pt-Au NPs can be more favorable than that on monometallic Pt NPs of similar size. The results are interpreted with the aid of a number of electronic structure details, including d-band structure, density of states, electronic population, and charge density differences.
Contributing Partner: UNT College of Arts and Sciences