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Dissociative and non dissociative adsorption of O2 on Cu(111) and CuML/Ru(0001) surfaces: adiabaticy takes over

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

Authors:   Maximiliano Ramos; Cristina Díaz; Alejandra Elisa Martinez; Heriberto Fabio Busnengo; Fernando Martín
Journal:   Physical Chemistry Chemical Physics
DOI:   10.1039/C7CP00753A
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  • reactivity
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