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Updated: Feb 24, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Published on: April 10, 2018

酸素還元反応に対する金属-Fe@NC二原子触媒の理論的洞察

Jianrui Zhang¹, Ziwei Wang¹, Yi Zhang²

¹School of Chemistry, Engineering Research Center of Energy Storage Materials and Devices of Ministry of Education, National Innovation Platform (Center) for Industry-Education Integration of Energy Storage Technology, Xi'an Jiaotong University, Xi'an 710049, PR China.

The journal of physical chemistry letters

|February 23, 2026

Abstract:

Fe-N-C single-atom catalysts are among the most promising nonprecious electrocatalysts for the oxygen reduction reaction (ORR), yet their activity is constrained by the symmetric electronic structure of the Fe-N₄ moiety, which limits the tunability of oxygenated intermediate adsorption. Here we propose an electronic modulation strategy by coupling Fe-N₄ sites with main-group atoms to break this intrinsic symmetry. Using density functional theory calculations, 14 Fe-M@NC catalysts incorporating representative s- and p-block elements are investigated. Most main-group elements stabilize the Fe-N₄ motif and significantly reduce the ORR overpotential, with Fe-In@NC exhibiting a low value of 0.39 V. Free-energy analyses identify OH* protonation as the universal potential-determining step. Electronic structure analyses reveal that s/p-d orbital hybridization between the main-group metal and Fe atoms drives charge redistribution and d-band center modulation. An intrinsic electronic descriptor, Δε_s/p→d, is proposed and correlates linearly with the ORR overpotential, providing a transferable principle for ORR catalyst design.

キーワード:

主族元素鉄-窒素-炭素酸素還元反応二原子触媒電気触媒理論的洞察

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Synthesis of Platinum-nickel Nanowires and Optimization for Oxygen Reduction Performance

Synthesis of Platinum-nickel Nanowires and Optimization for Oxygen Reduction Performance

Published on: April 27, 2018

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

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Published on: December 6, 2021

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