Developing excellent performance catalysts for the oxygen reduction reaction(ORR)and oxygen evolution re-action(OER)is fundamental for the commercialization of energy transduction and storage equipment.In our works,th...Developing excellent performance catalysts for the oxygen reduction reaction(ORR)and oxygen evolution re-action(OER)is fundamental for the commercialization of energy transduction and storage equipment.In our works,the potential of plenty of transition metals(TMs)anchored on phthalocyanine(TM-Pc)(TM=Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Mo,Ru,Rh,Pd,Ag,Re,Os,Ir,and Pt)as electrocatalysts for the ORR/OER was sys-tematically explored through synthetic density functional theory(DFT)computations.These TM-Pc candidates exhibited high electrochemical stability owing to the intense binding among the anchored TM and the Pc-based substrate.Interestingly,the free energy profiles showed that Ir-Pc can be performed as an outstanding bifunc-tional electrocatalyst for ORR/OER due to its ultralow overpotentials(𝜂ORR=0.46 V and𝜂OER=0.23 V),which can be reasonably explained by energetic and electronic descriptors.The present findings not only expand the database of single-atom catalysts(SACs),but also open the way for the reasonable design and development of advanced electrocatalysts for renewable energy technology.展开更多
基金This work was financially supported by the Natural Science Funds(NSF)for Distinguished Young Scholars of the Heilongjiang Province(No.JC2018004)Project of Talent Recruitment of GDUPT(2019rc052 and 2019rc054).
文摘Developing excellent performance catalysts for the oxygen reduction reaction(ORR)and oxygen evolution re-action(OER)is fundamental for the commercialization of energy transduction and storage equipment.In our works,the potential of plenty of transition metals(TMs)anchored on phthalocyanine(TM-Pc)(TM=Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Mo,Ru,Rh,Pd,Ag,Re,Os,Ir,and Pt)as electrocatalysts for the ORR/OER was sys-tematically explored through synthetic density functional theory(DFT)computations.These TM-Pc candidates exhibited high electrochemical stability owing to the intense binding among the anchored TM and the Pc-based substrate.Interestingly,the free energy profiles showed that Ir-Pc can be performed as an outstanding bifunc-tional electrocatalyst for ORR/OER due to its ultralow overpotentials(𝜂ORR=0.46 V and𝜂OER=0.23 V),which can be reasonably explained by energetic and electronic descriptors.The present findings not only expand the database of single-atom catalysts(SACs),but also open the way for the reasonable design and development of advanced electrocatalysts for renewable energy technology.
