|About this Abstract
||MS&T23: Materials Science & Technology
||Computation Assisted Materials Development for Improved Corrosion Resistance
||Dissolution of Metal Nanoparticles in Solution: Atomic-scale Computational Investigation
||Susan B. Sinnott, Robert E. Slapikas, Ismaila Dabo
|On-Site Speaker (Planned)
||Susan B. Sinnott
Classical molecular dynamics simulations of oxidized platinum nanoparticles (NPs) in an explicit water environment were used to investigate their stability and dissolution. The nanoparticles considered ranged in size from 1.35 to 2.92 nm in diameter and included several coverages of O*. The results indicate that the Pt-O layer reduces the kinetic activity for Pt atom dissolution, and is projected to make dissolution more favorable for lower adsorbed oxygen coverages. These findings quantify the effect of oxygen and temperature on the dissolution of oxidized platinum NPs in an explicit water environment similar to the conditions in fuel cells and electrocatalysis. The authors acknowledge financial support from the U.S. Department of Energy, Basic Energy Sciences, CPIMS Program, under Award No. DE-SC0018646.