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Boosting High-Valent Fe═O Formation via Fe Electron Localization in Asymmetric FeMo Dual-Atom Catalyst for
Xueyan Xue1,2, Nan Xue1, Hui Zhu1
1Xinjiang Key Laboratory of Separation Material and Technology, The Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi, 830011, China.
Abstract:
High-valent Fe═O species, recognized as pivotal reactive oxygen intermediates in the catalyst-activated peroxymonosulfate (PMS) oxidation system, play a dominant role in contaminant degradation. However, the inherent correlation between the Fe 3d electronic structure of heterogeneous catalysts and the generation efficiency of high-valent Fe═O remains unclear, limiting the rational design of high-performance catalysts. To the end, Fe-Mo dual-atom catalysts (FeMoNC) with N3Fe-O-MoN2 configurations are constructed, which exhibit exceptional sulfadiazine (SDZ) degradation activity (k = 0.92 min-1). This performance surpasses that of monometallic FeNC (1.67 times), attributed to the optimized generation of high-valent Fe═O species. Combined XPS/XAS analysis and DFT calculations reveal that electron transfer from Mo to Fe upshifts the Fe d-band center by 0.144 eV, which facilitates Oγ-Oβ bond cleavage in PMS (energy barrier reduced by 31%) and stabilizes high-valent Fe═O species. The electronic modifications further confirm the promoted high-valent Fe═O formation. This work elucidates the electronic origin of high-valent Fe═O generation in heteronuclear dual-atom catalysts, providing a universal strategy for manipulating 3d-electron configurations to enhance high-valent metal-oxo chemistry in advanced oxidation processes.
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