Dissociative and non-dissociative adsorption of O2 on Cu(111) and CuML/Ru(0001) surfaces: adiabaticity takes over
文献信息
M. Ramos, A. E. Martínez, H. F. Busnengo
The role of spin non-adiabatic effects in the reactivity of O2 on metal surfaces has been a matter of debate for several years. By means of density functional theory with a semi-local exchange–correlation functional, and classical dynamics calculations, we show that the recently observed activated character of O2 adsorption on Cu(111) and CuML/Ru(0001), as well as the delicate interplay between dissociative and non-dissociative O2 sticking on Cu(111) at different surface temperatures, can be explained by assuming an adiabatic evolution of the molecular spin. This suggests that spin adiabaticity during O2 adsorption on metal surfaces could be a more general scenario than anticipated.
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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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