Effects of surface charge and cluster size on the electrochemical dissolution of platinum nanoparticles using COMB3
James M Goff1, Susan B Sinnott2, Ismaila Dabo1
1Department of Materials Science and Engineering, Materials Research Institute, Penn State Institutes of Energy and the Environment, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Abstract:
We study the site-dependent dissolution of platinum nanoparticles under electrochemical conditions to assess their thermodynamic stability as a function of shape and size using empirical molecular dynamics and electronic-structure models. The third-generation charge optimized many-body potential is employed to determine the validity of uniform spherical representations of the nanoparticles in predicting dissolution potentials (the Kelvin model). To understand the early stages of catalyst dissolution, implicit solvation techniques based on the self-consistent continuum solvation method are applied. It is demonstrated that interfacial charge and polarization can shift the dissolution energies by amounts on the order of 0.74 eV depending on the surface site and nanoparticle shape, leading to the unexpected preferential removal of platinum cations from highly coordinated sites in some cases.
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