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O2 Adsorption Dynamics at Metal Surfaces: Non-adiabatic Effects, Dissociation and Dissipation

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons21413

Carbogno,  Christian
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Carbogno, C., Groß, A., Meyer, J., & Reuter, K. (2013). O2 Adsorption Dynamics at Metal Surfaces: Non-adiabatic Effects, Dissociation and Dissipation. In R. Díez Muiño, & H. F. Busnengo (Eds.), Dynamics of Gas-Surface Interactions: Atomic-level Understanding of Scattering Processes at Surfaces (pp. 389-419). Berlin, Heidelberg: Springer.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-BF49-E
Abstract
We review recent progress in the theoretical description of the O2 adsorption dynamics at metal surfaces. Intriguing conceptual challenges to a quantitative modeling arise from the spin triplet ground state of the free oxygen molecule, the typically highly corrugated potential energy surfaces (PESs), and the high exothermicity of dissociative adsorption processes. This dictates extensive dynamical simulations (either through direct ab initio molecular dynamics or PES interpolating divide and conquer approaches), an account of electronic non- adiabaticity, as well as heat dissipation channels. We critically discuss the present status of corresponding methodology and the physical insight gained through it, using the oxygen adsorption at Al(111), Pt(111), Pt(211) and Pd(100) as showcases.