|
Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Engineering / Faculty of Engineering >
Peer-reviewed Journal Articles, etc >
Two-dimensional quantum dynamics of O2dissociative adsorption on Ag(111)
| 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) |
| URI: | http://hdl.handle.net/2115/60212 |
| 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
|
