Characteristic interface point defects at transition metal–oxide interfaces‡

Literature Information

Publication Date 2003-04-02
DOI 10.1039/B300161J
Impact Factor 3.676
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Abstract

For transition metal–oxide interfaces, the local interface core equilibrium chemistry and the space charge layer defect chemistry in the oxide are deduced from a point defect model. This model considers characteristic equilibrium point defects at the interface, structural vacancies and charge transfer clusters, which are stabilized at the interface by the chemical interaction between the two phases and by the crystal constraints at the interface. Majority type and concentration of the interface defects strongly depend on oxygen activity and interface crystallography. The defect model has been solved for three limiting cases: ideal defect behavior at very small deviations of the local interface stoichiometry from the oxide bulk stoichiometry, non-ideal defect behavior in a bicrystal that respects volume constancy and non-ideal defect behavior in a bicrystal, in which all adsorption stresses are immediately relaxed. Generals trends for the interface chemistry as function of oxygen activity and type of interface are derived. The model is applied to alumina–copper interfaces and compared to experimental results in this system.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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.

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