The mechanism and dynamics of surface reconstructions of Pt(557) and Au(557) exposed to various coverages of carbon monoxide (CO) were investigated using molecular dynamics simulations. Metal-CO interactions were parameterized from experimental data and plane-wave Density Functional Theory (DFT) calculations. The large difference in binding strengths of the Pt-CO and Au-CO interactions was found to play a significant role in step-edge stability and adatom diffusion constants. The energetics of CO adsorbed to the surface is sufficient to explain the step-doubling reconstruction observed on Pt(557) and the lack of such a reconstruction on the Au(557) surface. 

Molecular dynamics simulations of the surface reconstructions of Pt(557) an Au(557) under exposure to CO

246th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.