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Updated: Sep 9, 2026
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
DFT insights into nonmetal-induced local electronic confinement and ORR/OER activity modulation in Fe single-atom
Yong Wang1,2, Xinran Wang1, Zeye Wang1
1School of Mechanical Science and Engineering, Northeast Petroleum University, 199 Fazhan Road, Daqing 163318, P. R. China. 980314610@qq.com.
Abstract:
The development of high-durability and low-cost bifunctional single-atom catalysts is crucial for enhancing the oxygen reduction and oxygen evolution reaction (ORR/OER) performance of advanced energy storage devices and facilitating their commercialization. Based on density functional theory (DFT), a systematic investigation of B, P, S, and O doped Fe-based single-atom catalysts supported on graphene was performed to elucidate the microscopic mechanisms governing bifunctional catalytic activity, with emphasis on doping sites and non-metal dopant species. The results indicate three Fe-based single-atom catalysts of FeN7-P, FeN7-O, and FeN8-S with distinct doping configurations exhibit stable and relatively high bifunctional activity, with ΔE values (ηORR + ηOER) of 0.76 V, 0.83 V, and 0.77 V, respectively. The non-metal doping induced structural reorganization and bond modulation not only optimizes electronic transport pathways but also enhances the regulation of adsorption behaviors of reaction intermediates, thereby providing a theoretical foundation for the design of efficient non-precious metal ORR/OER catalysts.
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