Weakening the Dissociation Barrier of Hydroxyl in Fe–N–C Catalysts via Precisely Manipulating dp Orbital Hybridization Behaviors for Efficient Oxygen Reduction Reaction DOI

Zihao Wan,

Zizai Ma,

Xiaoyang Deng

и другие.

Advanced Energy Materials, Год журнала: 2025, Номер unknown

Опубликована: Май 27, 2025

Abstract The fine‐tuning of *OH adsorption strength serves as a crucial strategy for optimizing the oxygen reduction reaction (ORR) performance in Fe–N–C catalysts. This study proposes comprehensive integration theoretical predictions and experimental validation, demonstrating rationality feasibility asymmetric multiple doping Co B second coordination sphere FeN 4 (Fe, Co/NCB) to facilitate desorption. Density functional theory (DFT) calculations predict that strategic coupling effectively modulates hybridization behavior between 3 d z 2 orbital Fe active sites p intermediates. interaction elevates occupancy antibonding orbitals, thereby promoting dissociation. Furthermore, enhanced stability Fe─N bonds Fe, Co/NCB suppresses demetallization process sites. Guided by predictions, synergistic “metal substitution spatial confinement encapsulation” is developed synthesize Co/NCB. As expected, demonstrates outstanding ORR activity alkaline acidic electrolytes, with assembled zinc–air batteries delivering exceptional power density cycling stability. elucidates critical role heteroatom modulating catalytic

Язык: Английский

Rapid synthesis of metastable materials for electrocatalysis DOI
Qiao Chen,

Zichao Xi,

Ziyuan Xu

и другие.

Chemical Society Reviews, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Metastable materials are considered promising electrocatalysts for clean energy conversions by virtue of their structural flexibility and tunable electronic properties. However, the exploration synthesis metastable via traditional equilibrium methods face challenges because requirements high precise control. In this regard, rapid method (RSM), with efficiency ultra-fast heating/cooling rates, enables production under non-equilibrium conditions. relationship between RSM properties remains largely unexplored. review, we systematically examine unique benefits various techniques mechanisms governing formation materials. Based on these insights, establish a framework, linking electrocatalytic performance Finally, outline future directions emerging field highlight importance high-throughput approaches autonomous screening optimal electrocatalysts. This review aims to provide an in-depth understanding electrocatalysts, opening up new avenues both fundamental research practical applications in electrocatalysis.

Язык: Английский

Процитировано

0

In situ regulating the accessibility and structure of Fe-based catalytic sites to break trade-off between the activity and stability for oxygen reduction DOI
He Zhang, Jinyan Wu,

Chaozhong Guo

и другие.

Journal of Colloid and Interface Science, Год журнала: 2025, Номер 697, С. 137910 - 137910

Опубликована: Май 16, 2025

Язык: Английский

Процитировано

0

Weakening the Dissociation Barrier of Hydroxyl in Fe–N–C Catalysts via Precisely Manipulating dp Orbital Hybridization Behaviors for Efficient Oxygen Reduction Reaction DOI

Zihao Wan,

Zizai Ma,

Xiaoyang Deng

и другие.

Advanced Energy Materials, Год журнала: 2025, Номер unknown

Опубликована: Май 27, 2025

Abstract The fine‐tuning of *OH adsorption strength serves as a crucial strategy for optimizing the oxygen reduction reaction (ORR) performance in Fe–N–C catalysts. This study proposes comprehensive integration theoretical predictions and experimental validation, demonstrating rationality feasibility asymmetric multiple doping Co B second coordination sphere FeN 4 (Fe, Co/NCB) to facilitate desorption. Density functional theory (DFT) calculations predict that strategic coupling effectively modulates hybridization behavior between 3 d z 2 orbital Fe active sites p intermediates. interaction elevates occupancy antibonding orbitals, thereby promoting dissociation. Furthermore, enhanced stability Fe─N bonds Fe, Co/NCB suppresses demetallization process sites. Guided by predictions, synergistic “metal substitution spatial confinement encapsulation” is developed synthesize Co/NCB. As expected, demonstrates outstanding ORR activity alkaline acidic electrolytes, with assembled zinc–air batteries delivering exceptional power density cycling stability. elucidates critical role heteroatom modulating catalytic

Язык: Английский

Процитировано

0