摘要
Usingfirst-principlescalculations,wesystematicallystudythedissociationsofO2moleculesondifferentultrathinPb（111）films.AccordingtoourpreviousworkrevealingthemolecularadsorptionprecursorstatesforO2,wefurtherexplorewhytherearetwonearlydegenerateadsorptionstatesonPb（111）ultrathinfilms,butnoprecursoradsorptionstatesexistingatallonMg（0001）andAl（111）surfaces.Thereasonisconcludedtobethedifferentsurfaceelectronicstructures.FortheO2dissociation,weconsiderboththereactionchannelsfromgas-likeandmolecularlyadsorbedO2molecules.WefindthattheenergybarrierforO2dissociationfromthemolecularadsorptionprecursorstatesisalwayssmallerthanthatfromO2gas.ThemostenergeticallyfavorabledissociationprocessisfoundtobethesameondifferentPb（111）films,andtheenergybarriersarefoundtobeinfluencedbythequantumsizeeffectsofPb（111）films.
出版日期
2012年01月11日（中国期刊网平台首次上网日期，不代表论文的发表时间）
