<br/>Aqueous halide ions are known to promote the corrosion of metal surfaces, but the atomic scale reactions that drive these corrosion processes are not yet completely understood. For example, the presence of aqueous chloride, bromide, or iodide ions can promote the rapid dissolution of Pd surfaces at conditions that normally favor the growth of palladium(II) oxide. We use Pourbaix diagrams computed from first-principles based quantum chemistry calculations to show how the presence of halide ions can change the reactivity of low-index Pd and PdO surfaces. We then use nudged elastic band calculations to characterize reaction pathways for the stepwise oxidation and removal of Pd atoms from the Pd(100), Pd(110), and Pd(111) surfaces. The insights provided by our methodology improve our understanding of the atomic-scale factors that control halide promoted corrosion processes and can help influence the design of materials or coatings that better resist corrosion.<br/>

Analyzing halide promoted corrosion of Pd surfaces with density functional theory

2019 Spring National Meeting

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