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Issue 16, 2017
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Dissociative and non-dissociative adsorption of O2 on Cu(111) and CuML/Ru(0001) surfaces: adiabaticity takes over

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Abstract

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.

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

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Publication details

The article was received on 03 Feb 2017, accepted on 21 Mar 2017 and first published on 23 Mar 2017


Article type: Communication
DOI: 10.1039/C7CP00753A
Citation: Phys. Chem. Chem. Phys., 2017,19, 10217-10221
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    Dissociative and non-dissociative adsorption of O2 on Cu(111) and CuML/Ru(0001) surfaces: adiabaticity takes over

    M. Ramos, C. Díaz, A. E. Martínez, H. F. Busnengo and F. Martín, Phys. Chem. Chem. Phys., 2017, 19, 10217
    DOI: 10.1039/C7CP00753A

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