  By performing first-principles molecular dynamics calculations, we
systematically simulate the adsorption behavior of oxygen molecules on the
clean and strained Pb(111) surfaces. The obtained molecular adsorption
precursor state, and the activated dissociation process for oxygen molecules on
the clean Pb surface are in good agreements with our previous static
calculations, and perfectly explains previous experimental observations [Proc.
Natl. Acad. Sci. U.S.A. 104, 9204 (2007)]. In addition, we also study the
influences of surface strain on the dissociation behaviors of O2 molecules. It
is found that on the compressed Pb(111) surfaces with a strain value of larger
than 0.02, O2 molecules will not dissociate at all. And on the stretched
Pb(111) surfaces, O2 molecules become easier to approach, and the adsorption
energy of the dissociated oxygen atoms is larger than that on the clean Pb
surface.
