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学者姓名：丁开宁
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Abstract ：
The development of durable and highly efficient visible-light-driven photocatalysts is essential for the photo- catalytic ozonation process towards degrading organic pollutants. This study presents CN-MA, a novel photo- catalyst synthesized by grafting carbon nitride (CN) with single-atom Mn and 2-hydroxy-4,6-dimethylpyrimidine (HDMP) via one-step thermal polymerization. Experimental characterization and theoretical calculation results reveal that incorporating single-atom Mn and HDMP into CN alters the charge density distribution on the heptazine rings. This modification enhances the absorption of visible light and reduces exciton binding energy, leading to improved separation and migration of photogenerated charge carriers. Moreover, the single-atom Mn provides abundant active sites for O3 adsorption and activation, which increases the utilization of photo- generated electrons to produce highly reactive oxidative species. Consequently, CN-MA exhibits superior photocatalytic ozonation activity, achieving 94% mineralization of phenol within 60 min and maintaining excellent stability over multiple cycles. The research also proposes a plausible reaction mechanism based on free-radical trapping experiments and steady-state concentration experiments using molecular probes. This strategy advances the development of molecular-engineered catalysts co-modified with single metal atoms, thereby enhancing the photocatalytic ozonation process for the degradation of organic pollutants.
Keyword ：
Carbon nitride Carbon nitride Molecular engineering Molecular engineering Photocatalytic ozonation Photocatalytic ozonation Single-atom Single-atom
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| GB/T 7714 | Lai, Zhiming , Yang, Yang , Yang, Zhou et al. Carbon nitride grafted with single-atom manganese and 2-hydroxy-4,6-di-methylpyrimidine: A visible-light-driven photocatalyst for enhanced ozonation of organic pollutants [J]. | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2025 , 683 : 1106-1118 . |
| MLA | Lai, Zhiming et al. "Carbon nitride grafted with single-atom manganese and 2-hydroxy-4,6-di-methylpyrimidine: A visible-light-driven photocatalyst for enhanced ozonation of organic pollutants" . | JOURNAL OF COLLOID AND INTERFACE SCIENCE 683 (2025) : 1106-1118 . |
| APA | Lai, Zhiming , Yang, Yang , Yang, Zhou , Ruan, Wenqi , Yang, Can , Chen, Qiang et al. Carbon nitride grafted with single-atom manganese and 2-hydroxy-4,6-di-methylpyrimidine: A visible-light-driven photocatalyst for enhanced ozonation of organic pollutants . | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2025 , 683 , 1106-1118 . |
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Persulfate-based advanced oxidation technology, due to its high efficiency, controllability, and safety, shows great potential for the deep removal of organic pollution, yet its mineralization efficiency is hindered by the lack of synergy between radical and nonradical pathways. Herein, we present defective carbon nitride (DCN) as a highly efficient peroxymonosulfate (PMS) activation catalyst that couples nonradical aggregation with radical mineralization. The tailored electronic structure of the DCN framework enhances visible-light absorption, photogenerated charge separation, and electron transfer ability due to a built-in electric field. DCN effectively interacts with PMS to rapidly accumulate pollutants from the bulk solution onto the catalyst surface via an electron-transfer pathway. Simultaneously, the accumulated pollutants undergo in-situ decomposition by center dot SO4- radicals formed on the catalyst surface under visible light irradiation, achieving a remarkable 98 % mineralization ratio. The mixed-pathway process demonstrates excellent cyclic stability and environmental robustness. This study introduces a novel strategy to enhance the catalytic oxidation performance of metal-free catalysts by controlling persulfate activation pathways for water decontamination.
Keyword ：
Carbon nitride Carbon nitride Peroxymonosulfate Peroxymonosulfate Photocatalysis Photocatalysis Pollutant mineralization Pollutant mineralization Synergistic Synergistic
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| GB/T 7714 | Ming, Hongbo , Ruan, Wenqi , Yuan, Xiaoying et al. Defective carbon nitride-Mediated peroxymonosulfate activation: Synergistic radical and nonradical pathways for enhanced pollutant mineralization [J]. | SEPARATION AND PURIFICATION TECHNOLOGY , 2025 , 360 . |
| MLA | Ming, Hongbo et al. "Defective carbon nitride-Mediated peroxymonosulfate activation: Synergistic radical and nonradical pathways for enhanced pollutant mineralization" . | SEPARATION AND PURIFICATION TECHNOLOGY 360 (2025) . |
| APA | Ming, Hongbo , Ruan, Wenqi , Yuan, Xiaoying , Cheng, Jiajia , Yang, Can , Hou, Yidong et al. Defective carbon nitride-Mediated peroxymonosulfate activation: Synergistic radical and nonradical pathways for enhanced pollutant mineralization . | SEPARATION AND PURIFICATION TECHNOLOGY , 2025 , 360 . |
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开发高效的电催化剂用于析氢反应(HER)对于满足未来大规模氢能需求具有重大意义。鉴于二维材料和单金属原子独特的结构优势，基于密度泛函理论方法，研究了10种不同过渡金属负载在单层碳化锑(SbC)上的HER活性。结果表明，Ir-SbC不仅热力学稳定，且吸附氢中间体后的吉布斯自由能值(ΔG_(H*))最优(仅为-0.016 eV),非常接近于0;进一步分析H-Ir-SbC的态密度和差分电荷密度发现，在-5到0 eV能量区间内，Ir和H之间发生了峰的交叠，说明它们存在键合相互作用和电荷转移，预示着Ir-SbC是一种潜在的有望替代铂等贵金属的HER催化剂。
Keyword ：
密度泛函理论 密度泛函理论 析氢反应 析氢反应 碳化锑单层 碳化锑单层 过渡金属单原子 过渡金属单原子
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| GB/T 7714 | 孟宇菲 , 胡学敏 , 杨澜 et al. 用于析氢反应的单层SbC负载过渡金属单原子催化剂设计 [J]. | 金属功能材料 , 2024 , 31 (04) : 42-48 . |
| MLA | 孟宇菲 et al. "用于析氢反应的单层SbC负载过渡金属单原子催化剂设计" . | 金属功能材料 31 . 04 (2024) : 42-48 . |
| APA | 孟宇菲 , 胡学敏 , 杨澜 , 叶原丰 , 张峰君 , 丁开宁 . 用于析氢反应的单层SbC负载过渡金属单原子催化剂设计 . | 金属功能材料 , 2024 , 31 (04) , 42-48 . |
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Production of ammonia (NH3) by electrocatalytic reduction of nitrate (NO3RR) not only eliminates harmful pollution, but also provides a way to reduce the energy consumption associated with predominated Haber-Bosch process. However, realization of this process still faces many challenges because of the complexity of the reaction mechanism. Here we investigated the catalytic activity and selectivity of a series of graphdiyne supported single atom catalysts (SACs), namely TM/GDY, for the reduction of NO3- to NH3 by first-principles calculations. Among the 10 SACs studied, Fe/GDY was found to have good catalytic performance, consistent with the fact that the Fe-doped GDY molecular layer was located near the top of the volcano plot, with a reaction limit potential of -0.44 V and showed excellent selectivity in inhibiting the competitive hydrogen evolution reaction (HER). The formation of the by-products NO2, NO, N2O and N-2 on Fe/GDY requires a considerable energy barrier, which ensures high selectivity. Furthermore, detailed electronic property analyses indicate that the GDY can work as an electron repository to effectively balance the charge transfers during the reaction process. This study not only offers an eligible NO3RR electrocatalyst but also provides an atomic understanding of the mechanisms of the NO3RR process behind.
Keyword ：
ammonia ammonia DFT DFT electrocatalysis electrocatalysis NO3RR NO3RR
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| GB/T 7714 | Xie, Shuyi , Ruan, Wenqi , Liu, Qianqian et al. Theoretical insight into electrochemical nitrate reduction on transition metal iron doped graphdiyne [J]. | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , 2024 , 124 (9) . |
| MLA | Xie, Shuyi et al. "Theoretical insight into electrochemical nitrate reduction on transition metal iron doped graphdiyne" . | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 124 . 9 (2024) . |
| APA | Xie, Shuyi , Ruan, Wenqi , Liu, Qianqian , Zhang, Yongfan , Guo, Xiangyu , Ding, Kaining . Theoretical insight into electrochemical nitrate reduction on transition metal iron doped graphdiyne . | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , 2024 , 124 (9) . |
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Two dimensional (2D) materials with ultrathin atomic thicknesses and intriguing properties have aroused tremendous attention. Inspired by emerging research studies on 2D InGeX3 (X = S, Se and Te), the novel properties of Janus In2Ge2X3Y3 monolayers are of interest. Here, we explore their geometric structures, stabilities and electronic properties using first-principles calculations. The In2Ge2X3Y3 monolayers are dynamically and thermally stable, and the In-X/Y and Ge-X/Y bonds exhibit ionic bonding characteristics. Our calculations show that In2Ge2X3Y3 monolayers possess direct band gaps of 0 to 1.205 eV at the PBE level (0.638 to 2.323 eV at the HSE level). The sharp band dispersion of electrons induces smaller effective masses than that of holes, giving rise to mobilities as high as 59-86 cm(2) V-1 s(-1). Additionally, upon application of external strain or electric fields, In2Ge2X3Y3 monolayers exhibit remarkably tunable electronic structures. Especially, the monolayer In2Ge2S3Se3 exhibits a larger band gap, higher carrier transport capability, and a wider range of tunable electronic structures compared to In2Ge2S3Te3 and In2Ge2Se3Te3 monolayers. The findings in this work establish a fundamental physical understanding of 2D Janus In2Ge2X3Y3 monolayers, which can promote the future synthesis, characterization, and application of these 2D materials.
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| GB/T 7714 | Hu, Xuemin , Yang, Jialin , Wang, Wei et al. Tunable electronic structures of Janus In2Ge2X3Y3 (X, Y = S, Se and Te) monolayers under external fields [J]. | JOURNAL OF MATERIALS CHEMISTRY C , 2024 , 12 (38) : 15662-15670 . |
| MLA | Hu, Xuemin et al. "Tunable electronic structures of Janus In2Ge2X3Y3 (X, Y = S, Se and Te) monolayers under external fields" . | JOURNAL OF MATERIALS CHEMISTRY C 12 . 38 (2024) : 15662-15670 . |
| APA | Hu, Xuemin , Yang, Jialin , Wang, Wei , Zhang, Xingjian , Meng, Yufei , Ye, Yuanfeng et al. Tunable electronic structures of Janus In2Ge2X3Y3 (X, Y = S, Se and Te) monolayers under external fields . | JOURNAL OF MATERIALS CHEMISTRY C , 2024 , 12 (38) , 15662-15670 . |
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Hydroxylamine, as an important reducing agent, disinfectant, foaming agent, and biocide, plays a role in both human life and industrial production. However, its synthesis is confronted with challenges, such as high pollution and large consumption. Here, we propose a coordination tailoring strategy to design 47 graphene-supported single iron atom catalysts (SACs), namely, Fe@C x Z y (Z = B, N, O, P, and S), for the reduction of nitric oxide to hydroxylamine. Using density functional theory calculations, we demonstrated the great impact of the coordination environment on the stability, catalytic selectivity, and activity of the Fe site. We identified that the experimentally available Fe@N4 possesses an ultralow theoretical limiting potential of -0.32 V compared to that of other catalysts. A comprehensive investigation of the electronic properties elucidates the underlying active origin and reaction mechanism of the nitric oxide reduction reaction to hydroxylamine on Fe@N4. These results not only explain the catalytic origin of synthesized SACs for the NH2OH production but also offer theoretical guidance for further optimizing high-performance catalysts.
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| GB/T 7714 | Ruan, Wenqi , Yang, Chen , Hu, Jianhong et al. Investigation of a Single Atom Iron Catalyst for the Electrocatalytic Reduction of Nitric Oxide to Hydroxylamine: A DFT Study [J]. | LANGMUIR , 2024 , 40 (45) : 24062-24073 . |
| MLA | Ruan, Wenqi et al. "Investigation of a Single Atom Iron Catalyst for the Electrocatalytic Reduction of Nitric Oxide to Hydroxylamine: A DFT Study" . | LANGMUIR 40 . 45 (2024) : 24062-24073 . |
| APA | Ruan, Wenqi , Yang, Chen , Hu, Jianhong , Lin, Wei , Guo, Xiangyu , Ding, Kaining . Investigation of a Single Atom Iron Catalyst for the Electrocatalytic Reduction of Nitric Oxide to Hydroxylamine: A DFT Study . | LANGMUIR , 2024 , 40 (45) , 24062-24073 . |
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The electrochemical acetonitrile (CH3CN) reduction reaction is a promising route to produce ethylamine (CH3CH2NH2) under ambient conditions, but lacks efficient catalysts. The metal-free catalysts were rarely re-ported in current studies with the focus of metal-based materials. Here, we demonstrated that the metalloid boron atom can act as the highly active site for the reaction via density functional theory (DFT) computations. Using experimentally accessible C2N monolayer as substrate, three boron doped catalysts, namely B/C2N, were built, which show excellent thermodynamic and dynamic stability, high selectivity and effective poison resis-tance function toward CH3CN reduction reaction. The B/C2N can effectively capture and activate CH3CN molecule via the electron "donation/back-donation" process. Especially, boron-embedded C2N (Bint/C2N) pos-sesses the highest catalytic performance with the lowest limiting potential of-0.11 V. Further electronic property analyses demonstrated Bint/C2N has superior electrical conductivity and smallest work function, which is beneficial to the electron transfer. This work provides a theoretical guidance for the construction of novel and high-efficiency metal-free electrocatalysts towards the CH3CN reduction reaction.
Keyword ：
Acetonitrile reduction Acetonitrile reduction DFT DFT Electrocatalysis Electrocatalysis Ethylamine Ethylamine Metal-free catalysts Metal-free catalysts
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| GB/T 7714 | Bian, Xiaoqiong , Liu, Qianqian , Xie, Shuyi et al. Metal-free single atom catalysts towards efficient acetonitrile reduction to ethylamine [J]. | APPLIED SURFACE SCIENCE , 2023 , 622 . |
| MLA | Bian, Xiaoqiong et al. "Metal-free single atom catalysts towards efficient acetonitrile reduction to ethylamine" . | APPLIED SURFACE SCIENCE 622 (2023) . |
| APA | Bian, Xiaoqiong , Liu, Qianqian , Xie, Shuyi , Chen, Wenkai , Guo, Xiangyu , Ding, Kaining . Metal-free single atom catalysts towards efficient acetonitrile reduction to ethylamine . | APPLIED SURFACE SCIENCE , 2023 , 622 . |
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One way to efficiently store, transport, and utilize hydrogen is to convert it into liquid ammonia (NH3). Exploring low-cost and high-efficiency electrocatalysts for liquid ammonia oxidation reaction (AOR) is critical in devel-oping hydrogen production fuel cells. Here, we have investigated the catalytic electro-oxidation of liquid ammonia on surfaces of transition metal dimer anchored in g-CN (TM2@g-CN) monolayer to derive insights into the reaction mechanism and evaluate the catalystic activity. Our results show that the mechanism proposed by Gerischer and Mauerer is kinetically preferred. Furthermore, Fe2, Co2, Ru2, Rh2, and Ir2 anchored in g-CN monolayer exhibit high AOR catalytic activity. In particular, Rh and Ir atoms exhibit excellent performance for hydrogen evolution reaction (HER), indicating that they can be used as the efficient bifunctional catalysts to-wards ammonia splitting for production H2. Remarkably, by regulating TM atoms with different d-electron numbers, the d-band center (epsilon d) of TM atoms on TM2@g-CN can be turned and utilized to predict AOR per-formance, which provides a theoretical guideline for the design of advanced AOR electrocatalysts.
Keyword ：
Ammonia decomposition Ammonia decomposition DFT DFT Electrocatalysis Electrocatalysis g-CN g-CN Transition metals Transition metals
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| GB/T 7714 | Zhong, Jing-Jing , Huang, Shi-Ping , Gu, Jia-Fang et al. Theoretical study of transition metal atom pairs anchored in g-CN monolayers for ammonia decomposition [J]. | APPLIED SURFACE SCIENCE , 2023 , 609 . |
| MLA | Zhong, Jing-Jing et al. "Theoretical study of transition metal atom pairs anchored in g-CN monolayers for ammonia decomposition" . | APPLIED SURFACE SCIENCE 609 (2023) . |
| APA | Zhong, Jing-Jing , Huang, Shi-Ping , Gu, Jia-Fang , Li, Yi , Ding, Kai-Ning , Zhang, Yong-Fan et al. Theoretical study of transition metal atom pairs anchored in g-CN monolayers for ammonia decomposition . | APPLIED SURFACE SCIENCE , 2023 , 609 . |
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Carbon nitride (CN) has attracted intensive attention as a visible light photocatalyst, but the rapid recombination of photogenerated charge carriers limits its photocatalytic activity. Herein, we develop a new strategy to construct both homojunction and ohmic junction into CN via selectively introducing metallized CN (MCN), which leads to rapid separation and transfer of photogenerated charge carriers. The polymerization of urea in the presence of KOH creates CN homojunction with amino and cyano groups. The subsequent molten salt treatment induces a new type of cyano-terminated CN that can be converted to MCN through photodoping, forming homojunction and ohmic contact coexisting CN (HOCN). The formed HOCN photocatalyst exhibits a high photocatalytic H-2 evolution rate of 18.5 mmol.g(-1).h(-1) under visible light irradiation, 45-fold higher than that of bulk CN. This strategy provides a new idea for designing ohmic contact between semiconductor and metal, and realizing efficient photocatalysis by improving charge separation and transfer.
Keyword ：
carbon nitride carbon nitride homojunction homojunction hydrogen evolution hydrogen evolution ohmic contact ohmic contact photocatalysis photocatalysis
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| GB/T 7714 | Fang, Xiao , Chen, Lu , Cheng, Hongrui et al. Homojunction and ohmic contact coexisting carbon nitride for efficient photocatalytic hydrogen evolution [J]. | NANO RESEARCH , 2023 , 16 (7) : 8782-8792 . |
| MLA | Fang, Xiao et al. "Homojunction and ohmic contact coexisting carbon nitride for efficient photocatalytic hydrogen evolution" . | NANO RESEARCH 16 . 7 (2023) : 8782-8792 . |
| APA | Fang, Xiao , Chen, Lu , Cheng, Hongrui , Bian, Xiaoqiong , Sun, Wenhao , Ding, Kaining et al. Homojunction and ohmic contact coexisting carbon nitride for efficient photocatalytic hydrogen evolution . | NANO RESEARCH , 2023 , 16 (7) , 8782-8792 . |
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2,2 ',4,4 '-tetrabromodiphenyl ether (BDE-47) is a highly toxic organic pollutant. Owing to the high structural stability, BDE-47 is difficult to be naturally decomposed. In this study, Au nanoparticles decorated flower-like ZnIn2S4 microspheres were successfully fabricated and applied for the rapid removal of BDE-47 driven by visible-light irradiation. It was revealed that 3 wt% Au-loaded ZnIn2S4 (Au/ZnIn2S4) has the highest removal rate for BDE-47 (0.90118 h-1). A study of the reaction path and mechanism shows that the bromine adjacent to the oxygen atom in BDE-47 tends to be removed via electron transfer. This is attributed to the band-gap excitation of ZnIn2S4, the surface plasmon resonance effect of the Au nanoparticles, and the Schottky junctions between them. Furthermore, density functional theory calculations show that the strong affinity between Au0 and the bromine atom adjacent to the oxygen atom in BDE-47 can lengthen the carbon-bromine bond and further weaken the bond upon the accumulation of electrons. This may be the main reason for the rapid debromination of BDE-47. This study provides a new perspective on the photocatalytic removal of moderately brominated polybrominated diphenyl ethers.
Keyword ：
Au nanoparticles Au nanoparticles Debromination Debromination Tetrabromodiphenyl ethers Tetrabromodiphenyl ethers
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| GB/T 7714 | Wang, Yuanyuan , Du, Lang , Hu, Xuemin et al. Gold nanoparticle, surface plasmon resonance enhanced visible-light-driven debromination of tetrabromodiphenyl ethers by ZnIn2S4 [J]. | APPLIED SURFACE SCIENCE , 2023 , 626 . |
| MLA | Wang, Yuanyuan et al. "Gold nanoparticle, surface plasmon resonance enhanced visible-light-driven debromination of tetrabromodiphenyl ethers by ZnIn2S4" . | APPLIED SURFACE SCIENCE 626 (2023) . |
| APA | Wang, Yuanyuan , Du, Lang , Hu, Xuemin , Zhang, Wenyan , Hao, Lingyun , Ding, Kaining et al. Gold nanoparticle, surface plasmon resonance enhanced visible-light-driven debromination of tetrabromodiphenyl ethers by ZnIn2S4 . | APPLIED SURFACE SCIENCE , 2023 , 626 . |
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