首页|Improving the Efficiency of Water Splitting and Oxygen Reduction Via Single-Atom Anchoring on Graphyne Support
Improving the Efficiency of Water Splitting and Oxygen Reduction Via Single-Atom Anchoring on Graphyne Support
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Single-atom catalysts(SACs)have received significant interest for optimizing metal atom utilization and superior catalytic performance in hydrogen evolution reaction(HER),oxygen evolution reaction(OER),and oxygen reduction reaction(ORR).In this study,we investigate a range of single-transition metal(STM,=Sc1,Ti1,Vi,Cr1,Mni,Fe1,Co1,Ni1,Cu1,Zr1,Nbi,Mo1,Ru1,Rh1,Pd1,Ag1,Wi,Re1,Os1,lr1,Pt1,and Au,)atoms supported on graphyne(GY)surface for HER/OER and ORR using first-principle calculations.Ab initio molecular dynamics(AIMD)simulations and phonon dispersion spectra reveal the dynamic and thermal stabilities of the GY surface.The exceptional stability of all supported STM,atoms within the H1 cavity of the GY surface exists in an isolated form,facilitating the uniform distribution and proper arrangement of single atoms on GY.In particular,Sc1,Co1,Fe1,and Au,/GY demonstrate promising catalytic efficiency in the HER due to idealistic AGH*values via the Volmer-Heyrovsky pathway.Notably,Sc,and Au,/GY exhibit superior HER catalytic activity compared to other studied catalysts.Co,/GY catalyst exhibits higher selectivity and activity for the OER,with an overpotential(0.46 V)comparable to MoC2,lrO2,and RuO2.Also,Rh,and Co,/GY SACs exhibited promising electrocatalysts for the ORR,with an overpotential of 0.36 and 0.46 V,respectively.Therefore,Co,/GY is a versatile electrocatalyst for metal-air batteries and water-splitting.This study further incorporates computational analysis of the kinetic potential energy barriers of Co,and Rh,in the OER and ORR.A strong correlation is found between the estimated kinetic activation barriers for the thermodynamic outcomes and all proton-coupled electron transfer steps.We establish a relation for the Gibbs free energy of intermediates to understand the mechanism of SACs supported on STM,/GY and introduce a key descriptor.This study highlights GY as a favorable single-atom support for designing highly active and cost-effective versatile electrocatalysts for practical applications.
Shamraiz Hussain Talib、Beenish Bashir、Muhammad Ajmal Khan、Babar Ali、Sharmarke Mohamed、Ahsanulhaq Qurashi、Jun Li
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Advanced Materials Chemistry Center(AMCC),Khalifa University of Science and Technology,Abu Dhabi P.O.Box 127788,UAE
Department of Chemistry,Khalifa University of Science and Technology,Abu Dhabi P.O.Box 127788,UAE
Department of Chemistry and Biochemistry,George Mason University,4400 University Drive,Fairfax,Virginia 22030,USA
Interdisciplinary Research Center for Refining and Advanced Chemicals,King Fahd University of Petroleum & Minerals,Dhahran 31261,Saudi Arabia
Department of Chemistry and Engineering Research Center of Advanced Rare-Earth Materials of Ministry of Education,Tsinghua University,Beijing 100084,China
Department of Chemistry and Guangdong Provincial Key Laboratory of Catalytic Chemistry,Southern University of Science and Technology,Shenzhen 518055,China
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research computing department of Khalifa UniversityNational Natural Science Foundation of ChinaNational Key R&D ProjectNational Key R&D ProjectGuangdong Provincial Key Laboratory of Catalysis
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