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学者姓名：王静楠
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Abstract ：
Magnetic field effects (MFE) of ferromagnetic spin electrocatalysts have attracted significant attention due to their potential to enhance catalytic activity under an external magnetic field. However, no ferromagnetic spin catalysts have demonstrated MFE in the electrocatalytic reduction of nitrate for ammonia (NO3RR), a pioneering approach towards NH3 production involving the conversion from diamagnetic NO3- to paramagnetic NO. Here, we report the ferromagnetic Fe-TiO2 to investigate MFE on NO3RR. Fe-TiO2 possesses a high density of atomically dispersed Fe sites and exhibits an intermediate-spin state, resulting in magnetic ordering through ferromagnetism. Assisted by a magnetic field, Fe-TiO2 achieves a Faradaic efficiency (FE) of up to 97% and an NH3 yield of 24.69 mg mg(cat)(-1) at -0.5 V versus reversible hydrogen electrode. Compared to conditions without an external magnetic field, the FE and NH3 yield for Fe-TiO2 under an external magnetic field is increased by similar to 21.8% and similar to 3.1 times, respectively. In-situ characterization and theoretical calculations show that spin polarization enhances the critical step of NO hydrogenation to NOH by optimizing electron transfer pathways between Fe and NO, significantly boosting NO3RR activity.
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| GB/T 7714 | Wang, Jingnan , Zhao, Kaiheng , Yao, Yongbin et al. Ferromagnetic Fe-TiO2 spin catalysts for enhanced ammonia electrosynthesis [J]. | NATURE COMMUNICATIONS , 2025 , 16 (1) . |
| MLA | Wang, Jingnan et al. "Ferromagnetic Fe-TiO2 spin catalysts for enhanced ammonia electrosynthesis" . | NATURE COMMUNICATIONS 16 . 1 (2025) . |
| APA | Wang, Jingnan , Zhao, Kaiheng , Yao, Yongbin , Xue, Fan , Lu, Fei , Yan, Wensheng et al. Ferromagnetic Fe-TiO2 spin catalysts for enhanced ammonia electrosynthesis . | NATURE COMMUNICATIONS , 2025 , 16 (1) . |
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Oxidative dehydrogenation of propane (ODHP) is a promising route for propylene production, but achieving high selectivity towards propylene while minimizing COx byproducts remains a significant challenge for conventional metal oxide catalysts. Here we propose a solution to this challenge by employing atomically dispersed dual-atom catalysts (M1M'1-TiO2 DACs). Ni1Fe1-TiO2 DACs exhibit an ultralow COx selectivity of 5.2% at a high propane conversion of 46.1% and 520 degrees C, with stable performance for over 1000 hours. Mechanistic investigations reveal that these catalysts operate via a cooperative Langmuir-Hinshelwood mechanism, distinct from the Mars-van Krevelen mechanism typical of metal oxides. This cooperative pathway facilitates efficient conversion of propane and oxygen into propylene at the dual-atom interface. The superior selectivity arises from facile olefin desorption from the dual-atom sites and suppressed formation of electrophilic oxygen species, which are preferentially adsorbed on Fe1 sites rather than oxygen vacancies. This work highlights the potential of dual-atom catalysts for highly selective ODHP and provides insights into their unique catalytic mechanism.
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| GB/T 7714 | Yao, Yongbin , Wang, Jingnan , Lu, Fei et al. Suppressing COx in oxidative dehydrogenation of propane with dual-atom catalysts [J]. | NATURE COMMUNICATIONS , 2025 , 16 (1) . |
| MLA | Yao, Yongbin et al. "Suppressing COx in oxidative dehydrogenation of propane with dual-atom catalysts" . | NATURE COMMUNICATIONS 16 . 1 (2025) . |
| APA | Yao, Yongbin , Wang, Jingnan , Lu, Fei , Li, Wenlin , Mei, Bingbao , Zhang, Lifeng et al. Suppressing COx in oxidative dehydrogenation of propane with dual-atom catalysts . | NATURE COMMUNICATIONS , 2025 , 16 (1) . |
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The eco-friendly features and desirable catalytic activities of Fe-based catalysts make them highly promising for propane dehydrogenation (PDH). However, simultaneously improving their stability and activity remains a challenge. Here, we present a strategy to address these issues synergistically by anchoring single-atom Fe-Cl sites in Al3+ vacancies of Al2O3. The as-synthesized Fe-Cl/Al2O3 catalyst exhibited greater charge transfer between Cl and Fe than that between O and Fe in conventionally impregnated single-atom Fe/Al2O3 catalysts, resulting in higher effective magnetic moments for Fe-Cl/Al2O3 compared to Fe/Al2O3. When tested in PDH, the durability of Fe-Cl/Al2O3 exceptionally lasted for 250 h under continuous regeneration conditions comprising 60 % C3H8 (40 % N2), followed by pure C3H8 at 600 degrees C while maintaining a high propylene space-time yield of 1.2 molC3H6 gFe-1 h-1, surpassing the performance of previously developed Fe-based PDH catalysts. We demonstrate that anchoring Fe-Cl into Al3+ vacancies simultaneously enhances stability and suppresses coke formation, owing to unique atomically dispersed Fe-Cl active structures. Compared with Fe/Al2O3 catalysts, charge transfer between Cl and Fe active centers reduces the activation energy barrier for C-H activation during C3H8 dehydrogenation, thereby improving catalytic activity; this may be related to their spin state as observed in in-situ X-ray emission spectroscopy studies during PDH.
Keyword ：
Activity Activity Fe-based catalysts Fe-based catalysts Fe-Cl sites Fe-Cl sites Propane dehydrogenation Propane dehydrogenation Stability Stability
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| GB/T 7714 | Xue, Fan , Wang, Jingnan , Li, Panpan et al. Enhancing Stability and Activity of Fe-Based Catalysts for Propane Dehydrogenation via Anchoring Isolated Fe-Cl Sites [J]. | CHEMSUSCHEM , 2025 , 18 (9) . |
| MLA | Xue, Fan et al. "Enhancing Stability and Activity of Fe-Based Catalysts for Propane Dehydrogenation via Anchoring Isolated Fe-Cl Sites" . | CHEMSUSCHEM 18 . 9 (2025) . |
| APA | Xue, Fan , Wang, Jingnan , Li, Panpan , Yao, Yongbin , Li, Junmeng , Lu, Zongjing et al. Enhancing Stability and Activity of Fe-Based Catalysts for Propane Dehydrogenation via Anchoring Isolated Fe-Cl Sites . | CHEMSUSCHEM , 2025 , 18 (9) . |
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Machine learning (ML) has addressed the traditional challenges of large data processing in density functional theory (DFT) calculations. However, understanding the relationship between fundamental descriptors and catalytic performance and identifying key drivers of catalytic activity remain challenging. Here, we present a cost-effective, high-throughput, and interpretable ML method to accurately identify nitrogen reduction reaction (NRR) performance determinants. Initially, 378 M1M2@TiO2 catalysts are screened, yielding 33 promising candidates through high-throughput techniques. Subsequently, ML models (primarily XGBoost) predict free energy changes of key NRR intermediates. Shapley Additive Explanations (SHAP) analysis identifies two critical features: the M-1-N-N bond angle (M1NN) and the M-2-N bond length. Four catalysts exhibiting energy changes below 0.3 eV in the potential-determining step are identified as promising candidates. Combined SHAP analysis and electronic structure calculations confirm the inherent activity of NRR catalysts, highlighting the importance of fundamental properties in modulating active sites for superior NRR performance.
Keyword ：
classification model classification model dual-atom catalysts dual-atom catalysts machine learning machine learning nitrogen fixation nitrogen fixation regression model regression model
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| GB/T 7714 | Liu, Qiang , Wei, Yi , Xu, Lintao et al. Interpretable machine learning-assisted high-throughput screening of highly active nitrogen fixation dual-atom catalysts [J]. | AICHE JOURNAL , 2025 , 71 (8) . |
| MLA | Liu, Qiang et al. "Interpretable machine learning-assisted high-throughput screening of highly active nitrogen fixation dual-atom catalysts" . | AICHE JOURNAL 71 . 8 (2025) . |
| APA | Liu, Qiang , Wei, Yi , Xu, Lintao , Yang, Yongan , Wang, Jingnan , Wang, Xi . Interpretable machine learning-assisted high-throughput screening of highly active nitrogen fixation dual-atom catalysts . | AICHE JOURNAL , 2025 , 71 (8) . |
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Simultaneously enhancing selectivity and stability on supported propane dehydrogenation (PDH) catalysts remains a formidable challenge. Here, we report a combined static and dynamic strategy to address these issues synergistically. Firstly, we demonstrate a feasible sol-gel method for preparing atomically-dispersed Bi-decorated metal nanoparticle catalysts (MBi/Al2O3, M=Fe, Co, Ni, and Zn). In PDH testing, the total selectivity of by-products (CH4 and C2H6) significantly decreases to 4 % for CoBi catalysts due to the static Bi-doping, compared with 16 % for Co-supported catalysts. Secondly, to enhance catalytic stability, we introduce a dynamic trace CO2 co-feeding route. 10CoBi/Al2O3 catalysts exhibit superior durability against coke formation for 330 hours in PDH under a 40 % C3H8 atmosphere followed by pure C3H8 conditions at 600 degrees C while maintaining propylene selectivity at 96 %. Notably, introducing trace CO2 leads to a remarkable 6-fold decrease in the deactivation rate constant (k(d)). Multiple characterizations and density functional theory calculations reveal that charge transfer from atomically-distributed Bi to Co nanoparticles benefits lowering the energy of C3H6 adsorption thereby suppressing by-products. Furthermore, the dynamic co-feeding of trace CO2 facilitates coke removal, suppressing catalyst deactivation. The static Bi-doping and dynamic trace CO2 co-feeding strategy contributes simultaneously to increased selectivity and stability on supported PDH catalysts.
Keyword ：
Cobalt Cobalt Dynamic trace CO2 co-feeding Dynamic trace CO2 co-feeding Heterogeneous catalysis Heterogeneous catalysis Propane dehydrogenation Propane dehydrogenation Static Bi-doping Static Bi-doping
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| GB/T 7714 | Yao, Yongbin , Wang, Jingnan , Liu, Qiang et al. Improving the Selectivity and Stability of Supported Cobalt Catalysts via Static Bi-Doping and Dynamic Trace CO2 Co-Feeding During Propane Dehydrogenation [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 64 (3) . |
| MLA | Yao, Yongbin et al. "Improving the Selectivity and Stability of Supported Cobalt Catalysts via Static Bi-Doping and Dynamic Trace CO2 Co-Feeding During Propane Dehydrogenation" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 64 . 3 (2024) . |
| APA | Yao, Yongbin , Wang, Jingnan , Liu, Qiang , Yu, Can , Gao, Zhan , Yuan, Fangli et al. Improving the Selectivity and Stability of Supported Cobalt Catalysts via Static Bi-Doping and Dynamic Trace CO2 Co-Feeding During Propane Dehydrogenation . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 64 (3) . |
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Heterogeneous metal catalysts with bifunctional active sites are widely used in chemical industries. Although their improvement process is typically based on trial-and-error, it is hindered by the lack of model catalysts. Herein, we report an effective vacancy-pair capturing strategy to fabricate 12 heterogeneous binuclear-site catalysts (HBSCs) comprising combinations of transition metals on titania. During the synthesis of these HBSCs, proton-passivation treatment and step-by-step electrostatic anchorage enabled the suppression of single-atom formation and the successive capture of two target metal cations on the titanium-oxygen vacancy-pair site. Additionally, during acetylene hydrogenation at 20 degrees C, the HBSCs (e.g., Pt1Pd1-TiO2) consistently generated more than two times the ethylene produced by their single-atom counterparts (e.g., Pd1-TiO2). Furthermore, the Pt1Pd1 binuclear sites in Pt1Pd1-TiO2 were demonstrated to catalyze C2H2 hydrogenation via a bifunctional active-site mechanism: initially C2H2 chemisorb on the Pt1 site, then H2 dissociates and migrates from Pd1 to Pt1, and finally hydrogenation occurs at the Pt1-Pd1 interface.
Keyword ：
acetylene hydrogenation acetylene hydrogenation binuclear-site catalysts binuclear-site catalysts electrostatic anchorage electrostatic anchorage low temperature low temperature vacancy pair vacancy pair
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| GB/T 7714 | Lu, Fei , Wang, Jingnan , Chai, Shanshan et al. Asymmetric Coupled Binuclear-Site Catalysts for Low-Temperature Selective Acetylene Semi-Hydrogenation [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 64 (2) . |
| MLA | Lu, Fei et al. "Asymmetric Coupled Binuclear-Site Catalysts for Low-Temperature Selective Acetylene Semi-Hydrogenation" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 64 . 2 (2024) . |
| APA | Lu, Fei , Wang, Jingnan , Chai, Shanshan , Wang, Yan , Yao, Yongbin , Wang, Xi . Asymmetric Coupled Binuclear-Site Catalysts for Low-Temperature Selective Acetylene Semi-Hydrogenation . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 64 (2) . |
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