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学者姓名：丁开宁
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Abstract ：
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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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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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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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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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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The activation of peroxymonosulfate (PMS) over carbon nitride-based photocatalysts towards refractory organic removal has received growing attention in wastewater treatment. In this study, we successfully synthesized copper single atoms incorporated into crystalline carbon nitride (Cu-CCN) and applied it to activate PMS towards bisphenol A (BPA) removal. The characterization and theoretical calculation results indicated that Cu-CCN had good crystallinity, outstanding charge separation and transfer ability, and numerous PMS adsorption and activation sites provided by Cu single atoms. Consequently, Cu-CCN demonstrated an enhanced ability to activate PMS for BPA degradation. The activity performance of Cu-CCN was affected by the experimental conditions at different levels, and the catalyst had good stability in structure and activity during cyclic runs. A plausible reaction mechanism was also proposed according to free radical trapping and quenching experiments. This oxidation process can efficiently degrade organic pollutants as well as reduce the toxicity. The findings of this work elucidated an efficient photocatalyst for activating PMS towards organic removal and might guide the design of other metal single-atom modified photocatalysts.
Keyword ：
Crystalline carbon nitride Crystalline carbon nitride Organic degradation Organic degradation Peroxymonosulfate activation Peroxymonosulfate activation Photocatalysis Photocatalysis Single metal atom Single metal atom
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| GB/T 7714 | Huang, Wenjing , Ming, Hongbo , Bian, Xiaoqiong et al. Copper single atoms incorporated in crystalline carbon nitride for efficient photocatalytic activation of peroxymonosulfate toward bisphenol A removal with visible light [J]. | CHEMICAL ENGINEERING JOURNAL , 2023 , 473 . |
| MLA | Huang, Wenjing et al. "Copper single atoms incorporated in crystalline carbon nitride for efficient photocatalytic activation of peroxymonosulfate toward bisphenol A removal with visible light" . | CHEMICAL ENGINEERING JOURNAL 473 (2023) . |
| APA | Huang, Wenjing , Ming, Hongbo , Bian, Xiaoqiong , Yang, Can , Hou, Yidong , Ding, Kaining et al. Copper single atoms incorporated in crystalline carbon nitride for efficient photocatalytic activation of peroxymonosulfate toward bisphenol A removal with visible light . | CHEMICAL ENGINEERING JOURNAL , 2023 , 473 . |
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The persulfate-based nonradical reaction process has gained increasing attention in removing organic contaminants, and the process dramatically needs affordable, robust, high-performance heterogeneous catalysts. Herein, dimethyl formamide (DMF) incorporated graphitic carbon nitride (DCN) was synthesized. The molecular engineering of the heptazine unit in DCN improves the electron mobility, strengthens the built-in electric field, and provides abundant active sites, thus enabling DCN to efficiently activate PMS for organic degradation, with 100 % removal of BPA within 12 min. The investigation of the reactive species and electrochemical properties confirmed the direct electron transfer in the PMS activation for organic degradation over DCN. More importantly, DCN can be used as a membrane catalyst in a flowing catalytic unit, enabling continuous water purification and catalyst regeneration. This work provides novel guidance for metal-free catalyst design and profound insights into the persulfate-based heterogeneous catalytic oxidation process for water decontamination technology.
Keyword ：
Carbon nitride Carbon nitride Electronic structure Electronic structure Electron transfer Electron transfer Membrane Membrane Peroxymonosulfate Peroxymonosulfate
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| GB/T 7714 | Ming, Hongbo , Bian, Xiaoqiong , Cheng, Jiajia et al. Carbon nitride with a tailored electronic structure toward peroxymonosulfate activation: A direct electron transfer mechanism for organic pollutant degradation [J]. | APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY , 2023 , 341 . |
| MLA | Ming, Hongbo et al. "Carbon nitride with a tailored electronic structure toward peroxymonosulfate activation: A direct electron transfer mechanism for organic pollutant degradation" . | APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY 341 (2023) . |
| APA | Ming, Hongbo , Bian, Xiaoqiong , Cheng, Jiajia , Yang, Can , Hou, Yidong , Ding, Kaining et al. Carbon nitride with a tailored electronic structure toward peroxymonosulfate activation: A direct electron transfer mechanism for organic pollutant degradation . | APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY , 2023 , 341 . |
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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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Human life relies on hydrogen peroxide (H2O2), which is a crucial chemical. H2O2 can be produced via elec-trochemical methods using two-electron oxygen reduction reaction (2e- ORR) on atomically dispersed catalysts, making it a promising substitute for the traditional anthraquinone process, but still has lenty of room for opti-mization. Axial coordination regulation of active sites is a potential means to improve the selectivity of 2e- ORR. Herein, we design twenty types of single atom sites with precisely defined M-N4-C moiety functionalized by axial coordination R (R=Cl, Br). By calculation of density functional theory (DFT), different from pristine M-N4-C moiety, Cl-Cu-N4 and Br-Zn-N4 especially Br-Zn-N4 has the most favorable 2e- ORR catalytic efficiency with the overpotential of 0.07 and 0.05 V, respectively. In addition, the Gibbs free energy of the intermediate O* exceeds 3.52 eV, indicating a significant suppression of the competitive 4e- ORR reaction. Electronic analyses show that the axial Br in Zn-N4-Br can optimize the 3D orbital of Zn center to enhance O2 adsorption and activation at Zn site, thus reducing ORR barrier and accelerating ORR kinetics. This work extends the field of view of adjusting the reaction path of monatomic electrocatalysis through axial coordination engineering.
Keyword ：
2-Electron oxygen reduction reaction 2-Electron oxygen reduction reaction Axial ligand coordination Axial ligand coordination DFT DFT Metal-nitrogen-carbon catalysts Metal-nitrogen-carbon catalysts
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| GB/T 7714 | Liu, Qianqian , Bian, Xiaoqiong , Xie, Shuyi et al. Axial halogen coordinated metal-nitrogen-carbon moiety enables efficient electrochemical oxygen reduction to hydrogen peroxide [J]. | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY , 2023 , 51 : 1413-1420 . |
| MLA | Liu, Qianqian et al. "Axial halogen coordinated metal-nitrogen-carbon moiety enables efficient electrochemical oxygen reduction to hydrogen peroxide" . | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 51 (2023) : 1413-1420 . |
| APA | Liu, Qianqian , Bian, Xiaoqiong , Xie, Shuyi , Ruan, Wenqi , Chen, Wenkai , Guo, Xiangyu et al. Axial halogen coordinated metal-nitrogen-carbon moiety enables efficient electrochemical oxygen reduction to hydrogen peroxide . | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY , 2023 , 51 , 1413-1420 . |
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The photocatalytic peroxymonosulfate (PMS) activation process offers great potential for organic wastewater treatment. In this study, enol-incorporated carbon nitride (ECN) catalysts were used for PMS activation to degrade organic pollutants under visible-light irradiation. Our experimental and theoretical results revealed that the incorporation of enol into the poly-heptazine-based carbon nitride framework effectively tuned the electronic structure. The obtained ECN showed promoted PMS activation capability, along with increased visible-light harvesting ability and improved photogenerated charge separation. As a result, an excellent performance with a bisphenol A removal rate of 100% within 20 min and a total organic carbon (TOC) removal rate of 86% in 30 min was achieved in the Vis-PMS/ECN process. This was because ECN functioned as an efficient photocatalyst as well as PMS activator, which enabled the PMS activation process to proceed smoothly for center dot SO4- production under visible-light irradiation. These findings could offer some guidelines for the development of efficient metal-free photocatalysts in the persulfate-based advanced oxidation process for environmental remediation.
Keyword ：
Carbon nitride Carbon nitride Electronic structure Electronic structure Organic removal Organic removal Peroxymonosulfate activation Peroxymonosulfate activation Photocatalytic Photocatalytic
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| GB/T 7714 | Ming, Hongbo , Zhang, Peiyun , Yang, Yang et al. Tailored poly-heptazine units in carbon nitride for activating peroxymonosulfate to degrade organic contaminants with visible light [J]. | APPLIED CATALYSIS B-ENVIRONMENTAL , 2022 , 311 . |
| MLA | Ming, Hongbo et al. "Tailored poly-heptazine units in carbon nitride for activating peroxymonosulfate to degrade organic contaminants with visible light" . | APPLIED CATALYSIS B-ENVIRONMENTAL 311 (2022) . |
| APA | Ming, Hongbo , Zhang, Peiyun , Yang, Yang , Zou, Yu , Yang, Can , Hou, Yidong et al. Tailored poly-heptazine units in carbon nitride for activating peroxymonosulfate to degrade organic contaminants with visible light . | APPLIED CATALYSIS B-ENVIRONMENTAL , 2022 , 311 . |
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