Coupling Single-Ni-Atom with Ni-Co Alloy Nanoparticle for Synergistically Enhanced Oxygen Reduction Reaction.
Shadab SaifiGargi DeyJeyakumar KarthikeyanRavi KumarD BhattacharyyaA S K SinhaArshad AijazPublished in: Inorganic chemistry (2023)
Developing nonprecious metal-based oxygen reduction reaction (ORR) electrocatalysts with superior activity and durability is crucial for commercializing proton-exchange membrane (PEM) fuel cells. Herein, we report a metal-organic framework (MOF)-derived unique N-doped hollow carbon structure (NiCo/hNC), comprising of atomically dispersed single-Ni-atom (NiN 4 ) and small NiCo alloy nanoparticles (NPs), for highly efficient and durable ORR catalysis in both alkaline and acidic electrolytes. Density functional theory (DFT) calculations reveal the strong coupling between NiN 4 and NiCo NPs, favoring the direct 4e - transfer ORR process by lengthening the adsorbed O-O bond. Moreover, NiCo/hNC as a cathode electrode in PEM fuel cells delivered a stable performance. Our findings not only furnish the fundamental understanding of the structure-activity relationship but also shed light on designing advanced ORR catalysts.
Keyphrases
- metal organic framework
- density functional theory
- highly efficient
- molecular dynamics
- electron transfer
- induced apoptosis
- cell cycle arrest
- endoplasmic reticulum stress
- ionic liquid
- room temperature
- cell death
- signaling pathway
- transition metal
- gene expression
- molecular dynamics simulations
- high resolution
- molecular docking
- ion batteries