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

M. RAMOS; C. DÍAZ; A.E. MARTÍNEZ; H. F. BUSNENGO; F. MARTÍN

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Lugar: CAMBRIDGE; Año: 2017

1463-9076

The role of spin non-adiabatic effects in the reactivity ofO2 on metal surfaces has been a matter of debate forseveral years. By means of density functional theory witha semi-local exchange-correlation functional, and classicaldynamics calculations, we show that the recently observedactivated character of O2 adsorption on Cu(111) andCuML/Ru(0001), as well as the delicate interplay betweendissociative and non-dissociative O2 sticking on Cu(111)at different surface temperatures, can be explained byassuming an adiabatic evolution of the molecular spin.This suggests that spin adiabaticity during O2 adsorptionon metal surfaces could be a more general scenario thananticipated.