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Using first-principles calculations, we systematically study the dissociationof O$_2$ molecules on different ultrathin Pb(111) films. Based on our previouswork revealing the molecular adsorption precursor states for O$_2$, we furtherexplore that why there are two nearly degenerate adsorption states on Pb(111)ultrathin films, but no precursor adsorption states exist at all on theMg(0001) and Al(111) surfaces. And the reason is concluded to be the differentsurface electronic structures. For the O$_2$ dissociation, we consider both thereaction channels from gas-like and molecularly adsorbed O$_2$ molecules. Wefind that the energy barrier for O$_2$ dissociation from the molecularadsorption precursor states is always smaller than from O$_2$ gases. The mostenergetically favorable dissociation process is found to be the same ondifferent Pb(111) films, and the energy barriers are found to be modulated bythe quantum size effects of Pb(111) films.

Quantum size effect on the dissociation of O2 molecules on ultrathin Pb(111) films