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Meeting MS&T23: Materials Science & Technology
Symposium Computation Assisted Materials Development for Improved Corrosion Resistance
Presentation Title Dissolution of Metal Nanoparticles in Solution: Atomic-scale Computational Investigation
Author(s) Susan B. Sinnott, Robert E. Slapikas, Ismaila Dabo
On-Site Speaker (Planned) Susan B. Sinnott
Abstract Scope 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.


A Phase Field Model to Simulate Crack Initiation from Pitting Site in Isotropic and Anisotropic Elastoplastic Material
Atomic Origin of CO2-promoted Oxidation Dynamics of Chromia-forming Alloys
Classical Molecular Dynamics Simulation of Electrochemical Oxidation and Dissolution of Platinum Alloy Nanoparticles
Dissolution of Metal Nanoparticles in Solution: Atomic-scale Computational Investigation
Fundamental Design of Alloys Resistant to H-embrittlement: Simulation Insights on Nanoscale H-defects Interactions
Investigate the Interfacial Behavior between Molten Fluoride Salt and Ni-Cr Alloy with ReaxFF Molecular Dynamics
Modeling Changes in Scale Formation on Copper-nickel Alloys in Response to Environment Changes
Nanoporous High Entropy Alloys: A New Class of Materials with Remarkable Mechanical and Corrosion Properties
On the Effects of Texture and Grain Morphology on Hydrogen Transport Towards Notch Tips
Phase-field Modeling of Internal Oxidation in High-temperature Ni-Cr Alloys
Phase Field Modeling of Molten Salt Dealloying Corrosion of NiCr Alloys

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