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

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