首页|Transition metal clusters with precise numbers of atoms anchored on graphdiyne as multifunctional electrocatalysts for OER/ORR/HER:a computational study
Transition metal clusters with precise numbers of atoms anchored on graphdiyne as multifunctional electrocatalysts for OER/ORR/HER:a computational study
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Subnanometer metal clusters play an increas-ingly important role in heterogeneous catalysis due to their high catalytic activity and selectivity.In this work,by means of the density functional theory(DFT)calculations,the catalytic activities of transition metal clusters with precise numbers of atoms supported on graphdiyne(TM1-4@GDY,TM=V,Cr,Mn,Fe,Co,Ni,Cu,Ru,Rh,Pd,Ir,Pt)were investigated for oxygen evolution reactions(OER),oxygen reduction reactions(ORR)and hydrogen evolution reactions(HER).The computed results reveal that the Pd2,Pd4 and Pt1 anchored graphdiyne can serve as trifunctional catalysts for OER/ORR/HER with the over-potentials of 0.49/0.37/0.06,0.45/0.33/0.12 and 0.37/0.43/0.01 V,respectively,while Pd1 and Pt2@graphdiyne can exhibit excellent catalytic performance for water splitting(OER/HER)with the overpotentials of 0.55/0.17 and 0.43/0.03 V.In addition,Ni1 and Pd3 anchored GDY can per-form as bifunctional catalysts for metal-air cells(OER/ORR)and fuels cells(ORR/HER)with the overpotentials of 0.34/0.32 and 0.42/0.04 V,respectively.Thus,by pre-cisely controlling the numbers of atoms in clusters,the TM1-4 anchored graphdiyne can serve as promising mul-tifunctional electrocatalysts for OER/ORR/HER,which may provide an instructive strategy to design catalysts for the energy conversation and storage devices.
Density functional theoryGraphdiyneSingle-cluster catalystsMultifunctional electrocatalystsOverpotential
Xin-Yang Liu、Jing-Wei Liu、Gang Li、Jing-Xiang Zhao
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College of Chemistry and Chemical Engineering,Harbin Normal University,Harbin 150025,China
Fundamental Research Funds for Heilongjiang Province universitiesHarbin Normal University Graduate Student Innovation Project
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