How silver segregation stabilizes 1D surface gold oxide: a cluster expansion study combined with ab initio MD simulations

文献情報

出版日 2017-05-09

DOI 10.1039/C7CP02221B

インパクトファクター 3.676

著者

Sandra Hoppe, Yong Li, Lyudmila V. Moskaleva, Stefan Müller

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要旨

Gold has many unique properties, some of which continue to be uncovered, such as the rich chemistry of gold at the nanoscale. In this study, gold surprises us again by the unusual stability of one-dimensional gold oxide structures on the surface of gold, which enhances in the presence of silver impurities. We employ first-principles calculations to investigate the surface segregation of silver in the presence of atomic-oxygen adsorbates arranged in chains on the Au(321) surface. Such 1D oxide chains have previously been suggested as the most stable form of adsorbed oxygen on gold. Although Ag–O bonds are expected to be generally stronger than Au–O bonds, we show that this does not hold for 1D oxide chains, where Au–O bonds seem to be at least as strong as Ag–O bonds. Remarkably, we find that up to very high surface concentrations of silver, the Ag atoms do not occupy positions within the oxide chain, but prefer locations next to it. Ab initio molecular dynamics simulations support this picture and reveal how oxide chains and silver atoms rearrange on the surface toward a lower-energy configuration.

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.

How silver segregation stabilizes 1D surface gold oxide: a cluster expansion study combined with ab initio MD simulations

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