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Two-dimensional quantum dynamics of O2dissociative adsorption on Ag(111)

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Title: Two-dimensional quantum dynamics of O2dissociative adsorption on Ag(111)
Authors: Kunisada, Y. Browse this author
Sakaguchi, N. Browse this author →KAKEN DB
Keywords: density functional theory
oxygen adsorption
dissociative adsorption
potential energy surface
tunneling effect
vibrationally assisted sticking effect
Issue Date: 18-Nov-2014
Publisher: Royal Society of Chemistry
Journal Title: RSC Advances
Volume: 4
Issue: 108
Start Page: 63508
End Page: 63512
Publisher DOI: 10.1039/c4ra12448k
Abstract: We have investigated the quantum dynamics of O-2 dissociative adsorption on a Ag(111) surface. We performed the calculations with a Hamiltonian where the O-2 translationalmotion is perpendicular to the surface and for O-2 vibrational energy. We found that dissociative adsorption occurs with an incident translational energy below the expected activation barrier, while the translational-energy dependence for adsorption probabilities is a smooth sigmoid. Thus, there are non-negligible tunneling effects in the dissociative adsorption that are affected by the activation barrier width. Moreover, the incident translational energies at the inflection points of the adsorption probabilities shift lower with an increase in vibrational quantum numbers of the incident O-2. Thus, there is significant energy transfer and coupling from vibration to translational motion. The vibrational energy assists the O-2 dissociative adsorption via a vibrationally assisted sticking effect.
Type: article (author version)
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 國貞 雄治

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