【摘 要】
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The oxidation behaviors of CO molecules on single Pd atom embedded graphene has been investigated by using the first principles calculations.Three reaction
【机 构】
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College of Physics and Materials Science,Henan Normal University,Xinxiang 453007,China
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The oxidation behaviors of CO molecules on single Pd atom embedded graphene has been investigated by using the first principles calculations.Three reaction pathways Eley-Rideal(ER), Langmuir-Hinshelwood(LH)and a new proposed termolecular Eley-Rideal(TER)oxidation mechanisms are considered.In the ER mechanism,an O2 molecule is first adsorbed and activated on Pd-embedded graphene before a CO molecule approaches,the energy barrier is 1.69 eV.In the LH mechanism,O2 and CO molecules are firstly co-adsorbed on Pd-embedded graphene,the energy barrier is only 0.60 eV.In the TER mechanism,an O2 molecule is activated by two pre-adsorbed CO molecules.As a result,the excellent catalytic activity for CO oxidation indicates that TER mechanism(2CO + O2 → OCO-OCO → 2CO2)with a lower energy barrier of 0.28 eV,which is more favorable than the other two oxidation mechanisms on Pd atom embedded graphene.
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