Molecular Orientation and Surface Site Dependence of the Dissociative Adsorption of O₂/Al(111)

2012/09/08 by Shimizu, K., Diño, W. A., Kasai, H.
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.1209.1692

Abstract

We reproduced the initial sticking probability of O₂/Al(111) by use of spin-polarized density functional theory and quantum dynamics calculations. We found a large activation barrier when the molecule is dissociatively adsorbed through abstraction on the top site unlike on the hollow and bridge sites. This barrier is sensitive to the molecular orientation and surface site. The vibrational motion of the molecule facilitates the abstraction due to the late barrier. Finally, we suggest a possibility on how widely separated oxygen atoms adsorbed on the surface could be realized.

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