Nanoscale-faceting of metal surfaces induced by adsorbates

文献情報

出版日 2010-06-15

DOI 10.1039/C000766H

インパクトファクター 3.676

著者

Payam Kaghazchi, Donato Fantauzzi, Josef Anton, Timo Jacob

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要旨

Using density functional theory and thermodynamic considerations, adsorbate-induced faceting of high-index metal surfaces such as Ir(210) and Re(111) has been studied. Focusing on these two systems we first discuss the adsorption behaviour of oxygen and nitrogen on the various surfaces relevant for the faceting, and afterwards use these energies to evaluate the stability of substrates and facets in the presence of oxygen and nitrogen. The faceting phase diagrams of Ir(210) and Re(111) show that both adsorbates enhance the anisotropy in surface free energy, finally causing nanofacets to become the thermodynamically favourable surface structure. We also generated analogous electrochemical phase diagrams for both surfaces in contact with an oxygen- or nitrogen-containing electrolyte and found that the same nanofacets should also become stable at positive electrode potentials. Thus, our calculations not only reproduce the experimentally observed surface faceting under UHV conditions, but also predict facet formation under electrochemical conditions.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Nanoscale-faceting of metal surfaces induced by adsorbates

文献情報

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Physical Chemistry Chemical Physics

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