Dual-atom catalysts (DACs) are promising materials for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) bifunctional electrocatalysts for rechargeable Zn-air batteries. Although there have been many theoretical studies of DACs, most of them assumed constant-charge conditions rather than the real electrochemical process of the constant-potential condition. In our work, we investigated Fe-based DACs for ORR and OER bifunctional catalytic performance by using constant-potential first-principles calculations. Among them, FeCo-N-Gr exhibits high catalytic activity for the ORR and OER in both acidic and alkaline media. In addition, we demonstrated that the favorable electrochemical reaction pathways are accompanied by a regular change in the electronic properties of DACs. These fundamental insights provide guidelines for the design of ORR and OER bifunctional catalysts.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acsami.4c21667 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Theoretical Insights into Dual-Atom Catalysts for Bifunctional Oxygen Catalysis at a Constant Electrode Potential.
ACS Appl Mater Interfaces
March 2025
Institute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, PR China.
Dual-atom catalysts (DACs) are promising materials for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) bifunctional electrocatalysts for rechargeable Zn-air batteries. Although there have been many theoretical studies of DACs, most of them assumed constant-charge conditions rather than the real electrochemical process of the constant-potential condition. In our work, we investigated Fe-based DACs for ORR and OER bifunctional catalytic performance by using constant-potential first-principles calculations.
View Article and Find Full Text PDFPhotothermal enhanced bifunctional catalyst for overall water splitting with phosphide heterojunction FeP-CoMoP.
J Colloid Interface Sci
March 2025
School of Physics and Materials Engineering, Hefei Normal University, Hefei 230601, PR China. Electronic address:
The development of cost-effective bifunctional electrocatalysts remains a great challenge. In this work, high-performance FeP-CoMoP/NF catalysts were prepared using the strategy of constructing phosphide heterostructures with localized photothermal effect. At 10 mA·cm, the HER overpotential of FeP-CoMoP/NF is 30.
View Article and Find Full Text PDFCobalt-decorated defective carbon paper as a self-supported catalyst for oxygen electrocatalysis and rechargeable zinc-air battery.
J Colloid Interface Sci
March 2025
Institute of Experimental and Applied Physics, Kiel University, Leibnizstraße 19, D-24098 Kiel, Germany; Kiel Nano, Surface and Interface Science KiNSIS, Kiel University, Christian-Albrechts-Platz 4, D-24118 Kiel, Germany. Electronic address:
Carbon-supported transition-metal materials have been recognized as efficient bifunctional electrocatalysts for oxygen evolution/reduction reactions (OER/ORR) in rechargeable zinc-air batteries. While the pursuit of high-performance catalysts remains critical, the industrial applications of catalysts and their synthesis methods cannot be ignored. In this work, a self-supported hybrid catalyst is prepared by anchoring cobalt oxide particles on defective carbon papers.
View Article and Find Full Text PDFIn Situ Grown RuNi Alloy on ZrNiN as a Bifunctional Electrocatalyst Boosts Industrial Water Splitting.
Adv Mater
March 2025
College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China.
Alkaline water electrolysis represents a pivotal technology for green hydrogen production yet faces critical challenges including limited current density and high energy input. Herein, a heterostructured bimetallic nitrides supported RuNi alloy (RuNi/ZrNiN) is developed through in situ epitaxial growth under ammonolysis, achieving exceptional bifunctional activity and durability for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in 1 m KOH electrolyte. The RuNi/ZrNiN exhibits a HER current density of -2 A cm at an overpotential of 392.
View Article and Find Full Text PDFTuning the electronic state of CoFe alloy via in-situ partial Co nitridation for enhanced oxygen electrocatalysis in zinc-air battery.
J Colloid Interface Sci
March 2025
Heilongjiang Provincial Key Laboratory of Environmental Nanotechnology and Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education of the People's Republic of China, School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, China. Electronic address:
The low catalytic activity and high susceptibility to corrosion of CoFe alloys limit their efficiency and stability in oxygen evolution and reduction reactions (OER/ORR). Here, via a partial nitridation strategy, CoN is in-situ formed adjacent to CoFe alloy to construct a well-defined heterointerface within N-doped bamboo-like carbon nanotube (CoN-CoFe/NCNT). As indicated by computational calculations, the interfacial electrons are transferred from Fe atom to CoN in the CoN-CoFe heterojunction, optimizing the adsorption of O-intermediates and accelerating the rate-determining steps (*O to *OH in ORR and *O to *OOH in OER).
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!