Sep 2026· Advanced Energy Materials· 0 citations· 29 references
Abstract
The catalytic performance of single‐atom catalysts (SACs) is critically shaped by their local chemical environment, yet the role of structural features beyond the first coordination shell remains poorly understood. Here, we employ Ir single‐atom‐loaded ZnCo
2
O
4
spinel oxides with calcination‐tuned Co spin‐state distributions to elucidate their impact on the oxygen evolution reaction (OER). We find that the OER activity shows a quasi‐linear correlation with the fraction of high‐spin (HS) Co
3+
ions in the second coordination shell. Among the series, Ir–ZCO–600, dominated by HS Co
3+
, delivers outstanding OER performance, requiring overpotentials of only 256 mV (alkaline) and 302 mV (acidic) to achieve 10 mA cm
−2
current density. Density functional theory calculations show that the Ir‐Co‐HS model exhibits a lower Ir d‐band center and weaker *OOH binding than the corresponding IS and LS models, consistent with the experimentally observed activity trend. These results suggest that the spin state of Co in the second coordination shell may serve as a relevant descriptor for tuning the catalytic behavior of oxide‐supported SACs.
Understanding the electronic structure, spin states, and interactions of single‐atom catalysts (SACs) is crucial for the rational design of efficient electrocatalysts for water splitting. Herein, density functional theory (DFT) calculations were performed for Co–N
4
SAC at the B3LYP‐D3BJ/def2‐TZVP level, with com...
B. Kataria, D. Katariya, Gaurav Jadav et al.· ChemistrySelect· 0 citations
Dual-atom catalysts (DACs) are emerging as promising candidates for electrocatalytic energy conversion, yet the role of metal coordination geometry in governing catalytic function remains unexplored. Despite their promising catalytic performance, the stability of DACs and the role of the coordination environment unde...
Pratik N. Kalode, B. Mallik· ACS Applied Energy Materials· 0 citations
Based on first‐principles density functional theory (DFT) calculations, this work systematically investigates single‐atom catalysts (TM‐N
3
C, TM = Fe, Co, and Ni) for OER applications. Fe‐N
3
C is identified as a promising multifunctional catalyst. Electronic structure analysis reveals that the spin‐polarized...
Studies on halide perovskites for electrocatalysis remain in their infancy, largely limited to preliminary attempts at inducing oxygen atoms and improving stability. A key challenge lies in the lack of effective strategies for controlled oxygen atom introduction. Herein, we design a facile method to generate oxygen...
Qing-Kun Kong, Bao-Yi Liu, Zheng-Hao Gong et al.· Advanced Energy Materials· 0 citations
Single‐atom catalysts (SACs) offer broad prospects in catalysis and sensing due to their maximum atom efficiency and tunable coordination. However, the performance of Pt‐based SACs in electrochemical hydrogen peroxide (H
2
O
2
) sensing remains kinetically limited. To overcome this, we propose a magnetic engine...
The oxygen reduction reaction (ORR) is a central process in energy conversion and storage systems, such as fuel cells and metal–air batteries. To meet the urgent demand for efficient ORR catalysts, promising single-atom catalysts (SACs) with heteroatoms incorporated into a carbon matrix are a current research focus....
Han Zhao, Ze-Yi Zhang, Jing-Kai Lin et al.· ACS Catalysis· 0 citations
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