Atomistic Mechanism of Pt Extraction at Oxidized Surfaces: Insights from DFT

摘要: In this article, we propose a novel mechanism for the atomic-level processes that lead to oxide formation and eventually Pt dissolution at an oxidized Pt(111) surface. The involves extraction step followed by substitution of chemisorbed oxygen subsurface. energy diagrams these have been generated using density functional theory were analyzed determine critical coverages Oads steps. process depends on two essential conditions: (1) local coordination surface atom three atoms nearest-neighboring fcc adsorption sites; (2) interaction buckled with water molecules. Results are discussed in terms charging effects caused coverage, strain effects, as well contribution from electronic effects. utility proposed understanding stability bimetallic surfaces will be demonstrated evaluating diagram CuML/Pt(111) near-surface alloy.