Confinement effects on alloy reactivity
Literature Information
Gustavo E. Ramírez-Caballero
Density functional theory is used to characterize reactivity in systems confined between alloy surfaces separated by a gap from three to 10 Å. It is found that the proximity of a second surface alters the geometric and electronic properties of the first one, and the changes are related to the nature of the interacting surfaces. These phenomena are explored by analysis of the dissociation of molecular oxygen and that of water in the confined systems. The results suggest that such confinement effects may be further designed for specific applications by tuning the alloy composition.
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Physical Chemistry Chemical Physics

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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