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学者姓名：李奕
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Abstract ：
Direct electrochemical nitrate reduction to ammonia (NRA) synthesis is an efficient and environmentally friendly production technology. However, the development of highly selective electrocatalysts is still a challenge due to the nine-proton and eight-electron reduction reaction. High-entropy alloys (HEAs) contain a wide range of elements and have adjustable properties, giving them excellent application potential in multi-step reactions. In this work, we skillfully use the local high temperature and excellent thermal conductivity generated at the reduced graphene oxide (rGO) defect in a microwave process to achieve a rapid quenching process in 10 seconds. This approach overcomes element immiscibility and results in a self-supported, single-phase, non-precious metal and uniform FeCoNiCuSn alloy electrode. The HEAs reach a remarkable NH3 yield of 883.7 +/- 11.2 mu g h-1 cm-2, maximum faradaic efficiency (FE) of 94.5 +/- 1.4%, and highest NH3 selectivity of 90.4 +/- 2.7%. Experimental and theoretical calculations reveal that the presence of multiple adjacent elements in HEAs triggers a synergistic catalytic effect, while the excellent mass and charge transfer properties of rGO jointly encourage the performance of the electrochemical NRA. In particular, NO3- favors vertical adsorption at Fe-Fe sites, and the desorption of NH3 is identified as the rate-determining step (RDS) with an extremely small Delta G value of 0.7 eV.
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| GB/T 7714 | Ling, Yun , Feng, Qingyun , Zheng, Xuan et al. Microwave-assisted fabrication of a self-supported graphene-based high-entropy alloy electrode for efficient and stable electrocatalytic nitrate reduction to ammonia [J]. | INORGANIC CHEMISTRY FRONTIERS , 2024 , 12 (2) : 682-691 . |
| MLA | Ling, Yun et al. "Microwave-assisted fabrication of a self-supported graphene-based high-entropy alloy electrode for efficient and stable electrocatalytic nitrate reduction to ammonia" . | INORGANIC CHEMISTRY FRONTIERS 12 . 2 (2024) : 682-691 . |
| APA | Ling, Yun , Feng, Qingyun , Zheng, Xuan , Su, Hui , Zhang, Yuanyuan , Zou, Zehua et al. Microwave-assisted fabrication of a self-supported graphene-based high-entropy alloy electrode for efficient and stable electrocatalytic nitrate reduction to ammonia . | INORGANIC CHEMISTRY FRONTIERS , 2024 , 12 (2) , 682-691 . |
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The nitrate reduction reaction (NO3RR) has emerged as a promising approach for wastewater treatment and ammonia (NH3) synthesis. Poly(triazine imide)/LiCl (PTI/LiCl), a highly crystalline carbon nitride with a well-defined structure, has shown significant potential in this field. In this study, the electronic properties and catalytic performance of PTI/LiCl for NO3RR were investigated through theoretical calculations. Band structure and projected density of states (PDOS) analyses show that the intercalation of Li+ and Cl- ions within the PTI pores enhances electronic conductivity and improves its electronic properties. The reduction of nitrate to NH3 through a series of intermediates on the PTI/LiCl (001) surface shows exothermic free energy changes for each elementary step. The catalyst demonstrates outstanding selectivity and stability, effectively suppressing the competitive hydrogen evolution reaction and byproduct formation. Charge density difference and PDOS analyses confirm the orbital interactions between absorbed NO3 and Li ions. The study highlights the potential of PTI/LiCl as a low-cost, efficient electrocatalyst for NO3RR and provides theoretical and practical insights for the design of environmentally friendly catalysts.
Keyword ：
ammonia synthesis ammonia synthesis crystalline carbon nitride crystalline carbon nitride density functional theorycalculations density functional theorycalculations nitrate reduction reaction nitrate reduction reaction poly(triazine imide)/LiCl poly(triazine imide)/LiCl
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| GB/T 7714 | Xie, Fangting , Cai, Xu , Li, Yi et al. Theoretical Insights into the Efficient Reduction of Nitrate to Ammonia on Crystalline Carbon Nitride [J]. | ACS APPLIED MATERIALS & INTERFACES , 2024 , 17 (2) : 3366-3375 . |
| MLA | Xie, Fangting et al. "Theoretical Insights into the Efficient Reduction of Nitrate to Ammonia on Crystalline Carbon Nitride" . | ACS APPLIED MATERIALS & INTERFACES 17 . 2 (2024) : 3366-3375 . |
| APA | Xie, Fangting , Cai, Xu , Li, Yi , Zhang, Yongfan , Lin, Wei . Theoretical Insights into the Efficient Reduction of Nitrate to Ammonia on Crystalline Carbon Nitride . | ACS APPLIED MATERIALS & INTERFACES , 2024 , 17 (2) , 3366-3375 . |
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The development of green memorizers with distinct mechanism is significant. In this work, renewable polyphenol ellagic acid (EA) and environmentally friendly calcium were used to construct a unique 3D interpenetrated bio-metal-organic framework (BioMOF), i.e. {[Ca2(EA)3(4H2O)]2H2O}n. Its high chemical stability stems from the twofold interpenetrated (6,3) bi-layers and versatile strong pi-pi stacking interactions. The memorizer FTO/{[Ca2(EA)3(4H2O)]2H2O}n/Ag exhibits good bipolar resistive switching performance with an ON/OFF ratio of 5.40 x 103 and a tolerant temperature of 300 degrees C. In particular, the local conjugated EA ligand and strong pi-pi stacking interactions in the interpenetrated 3D network are responsible for a carrier trapping/de-trapping process, rendering the excellent binary resistive switching performance. This work demonstrates a new way for the construction of green electrons by adopting renewable natural products as organic linkers. Natural product ellagic acid was used to construct a stable 3D BioMOF with twofold interpenetrated (6,3) bi-layers, which was fabricated as a biomemorizer with an ON/OFF ratio of 5.40 x 103 bearing a high working temperature of 300 degrees C.
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| GB/T 7714 | Liu, Ting-Bo , Deng, Jing-Wen , Li, Yi et al. Stable calcium ellagate metal-organic frameworks as high-performance green memorizers bearing high working temperatures [J]. | INORGANIC CHEMISTRY FRONTIERS , 2024 , 11 (10) : 3056-3062 . |
| MLA | Liu, Ting-Bo et al. "Stable calcium ellagate metal-organic frameworks as high-performance green memorizers bearing high working temperatures" . | INORGANIC CHEMISTRY FRONTIERS 11 . 10 (2024) : 3056-3062 . |
| APA | Liu, Ting-Bo , Deng, Jing-Wen , Li, Yi , Fu, Hai-Ying , Shi, Liang-Wen , Lin, Shi-Ying et al. Stable calcium ellagate metal-organic frameworks as high-performance green memorizers bearing high working temperatures . | INORGANIC CHEMISTRY FRONTIERS , 2024 , 11 (10) , 3056-3062 . |
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The electrochemical reduction of CO 2 is an efficient channel to facilitate energy conversion, but the rapid design and rational screening of high-performance catalysts remain a great challenge. In this work, we investigated the relationships between the configuration, energy, and electronic properties of SnS 2 loaded with transition metal single atom (TM@SnS 2 ) and analyzed the mechanism of CO 2 activation and reduction by using density functional theory. The "charge transfer bridge"promoted the adsorption of CO 2 on TM@SnS 2 , thus enhancing the binding of HCOOH* to the catalyst for further hydrogenation and reduction to high -value CH 4 . The research revealed that the binding free energy of COOH* on TM@SnS 2 formed a "volcano curve"with the limiting potential of CO 2 reduction to CH 4 , and the TM@SnS 2 (TM = Cr, Ru, Os, and Pt) at the "volcano top"exhibited a high CH 4 activity.
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| GB/T 7714 | Kong, Yuehua , Pan, Junhui , Li, Yi et al. Synergistic effect between transition metal single atom and SnS 2 toward deep CO 2 reduction [J]. | ISCIENCE , 2024 , 27 (5) . |
| MLA | Kong, Yuehua et al. "Synergistic effect between transition metal single atom and SnS 2 toward deep CO 2 reduction" . | ISCIENCE 27 . 5 (2024) . |
| APA | Kong, Yuehua , Pan, Junhui , Li, Yi , Zhang, Yongfan , Lin, Wei . Synergistic effect between transition metal single atom and SnS 2 toward deep CO 2 reduction . | ISCIENCE , 2024 , 27 (5) . |
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"双液系气-液相图的绘制"是重要的物理化学基础实验,然而其传统教学中所用的单温沸点仪在相图测绘中存在分馏效应、气相温度无法直接测量、相平衡过程无法监测等问题,导致所绘制气-液T-x相图失真.针对上述问题,提出了温度补偿校正方法,研制了带有温度补偿功能的双温沸点仪,并将其应用于"双液系气-液相图的绘制"实验教学实践.实践结果表明,应用新型双温沸点仪能有效监测气-液两相平衡建立过程,并消除了分馏效应,所绘相图准确.该双温沸点仪的设计和应用,有利于提升学生对气-液相图实验原理的理解,启发学生勤于思考,利用所学知识解决复杂问题的能力.
Keyword ：
双温沸点仪 双温沸点仪 温度补偿 温度补偿 物理化学实验 物理化学实验
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| GB/T 7714 | 祝淑颖 , 郑欧 , 吴舒婷 et al. 新型双温沸点仪研制及其在物理化学实验教学中应用 [J]. | 实验室研究与探索 , 2024 , 43 (12) : 123-126 . |
| MLA | 祝淑颖 et al. "新型双温沸点仪研制及其在物理化学实验教学中应用" . | 实验室研究与探索 43 . 12 (2024) : 123-126 . |
| APA | 祝淑颖 , 郑欧 , 吴舒婷 , 孙燕琼 , 李奕 , 林子俺 . 新型双温沸点仪研制及其在物理化学实验教学中应用 . | 实验室研究与探索 , 2024 , 43 (12) , 123-126 . |
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Polymeric carbon nitride (PCN), also called melon, is a well-studied nonmetal catalyst in the field of photocatalysis, while the nature of charge transport in PCN has not been thoroughly unveiled at the microscopic level. In this work, we have combined density functional theory (DFT) and nonadiabatic dynamics (NAMD) simulations to investigate the effect of interlayer interactions on the dynamic properties of photogenerated carriers of melon. Overall, the interlayer pi-pi interaction has a greater effect on hot electrons than on holes, which accelerates the relaxation of electrons in bulk melon. In both monolayer and bulk melon, electrons and holes have the same antibonding pi bond characteristics, which drives the separation of charges. However, due to the strong pi-pi stacking, carriers in bulk melon can transfer and separate between layers, causing the much longer nonradiative recombination of charge carriers in bulk than that in monolayer, which makes melon have a long carrier lifetime and exhibit photoelectric performance similar to that of inorganic semiconductors.
Keyword ：
charge carrier lifetime charge carrier lifetime charge transfer charge transfer nonadiabatic dynamics nonadiabatic dynamics pi-pi stacking pi-pi stacking polymeric carbon nitride polymeric carbon nitride
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| GB/T 7714 | Cai, Xu , Li, Yi , Zhang, Yongfan et al. π-π Interaction-Driven Charge Separation and Interlayer Transfer in Polymeric Carbon Nitride [J]. | ACS CATALYSIS , 2023 , 13 (24) : 15877-15885 . |
| MLA | Cai, Xu et al. "π-π Interaction-Driven Charge Separation and Interlayer Transfer in Polymeric Carbon Nitride" . | ACS CATALYSIS 13 . 24 (2023) : 15877-15885 . |
| APA | Cai, Xu , Li, Yi , Zhang, Yongfan , Lin, Wei . π-π Interaction-Driven Charge Separation and Interlayer Transfer in Polymeric Carbon Nitride . | ACS CATALYSIS , 2023 , 13 (24) , 15877-15885 . |
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The catalytic mechanisms of nitrogen reduction reaction (NRR) on the pristine and Co/alpha-MoC(001) surfaces were explored by density functional theory calculations. The results show that the preferred pathway is that a direct N equivalent to N cleavage occurs first, followed by continuous hydrogenations. The production of second NH3 molecule is identified as the rate-limiting step on both systems with kinetic barriers of 1.5 and 2.0 eV, respectively, indicating that N-2-to-NH3 transformation on bimetallic surface is more likely to occur. The two components of the bimetallic center play different roles during NRR process, in which Co atom does not directly participate in the binding of intermediates, but primarily serves as a reservoir of H atoms. This special synergy makes Co/alpha-MoC(001) have superior activity for ammonia synthesis. The introduction of Co not only facilitates N-2 dissociation, but also accelerates the migration of H atom due to the antibonding characteristic of Co-H bond. This study offers a facile strategy for the rational design and development of efficient catalysts for ammonia synthesis and other reactions involving the hydrogenation processes.
Keyword ：
Density functional theory Density functional theory Molybdenum carbide Molybdenum carbide Nitrogen reduction reaction Nitrogen reduction reaction Reaction mechanism Reaction mechanism Single-atom catalyst Single-atom catalyst
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| GB/T 7714 | Fang, Zhongpu , Liang, Yingsi , Li, Yanli et al. Theoretical Insight into the Special Synergy of Bimetallic Site in Co/MoC Catalyst to Promote N2-to-NH3 Conversion [J]. | CHEMISTRY-A EUROPEAN JOURNAL , 2023 , 30 (9) . |
| MLA | Fang, Zhongpu et al. "Theoretical Insight into the Special Synergy of Bimetallic Site in Co/MoC Catalyst to Promote N2-to-NH3 Conversion" . | CHEMISTRY-A EUROPEAN JOURNAL 30 . 9 (2023) . |
| APA | Fang, Zhongpu , Liang, Yingsi , Li, Yanli , Ni, Bilian , Zhu, Jia , Li, Yi et al. Theoretical Insight into the Special Synergy of Bimetallic Site in Co/MoC Catalyst to Promote N2-to-NH3 Conversion . | CHEMISTRY-A EUROPEAN JOURNAL , 2023 , 30 (9) . |
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In the synthesis of highly crystalline carbon nitride, alkali metal halides are used as high-temperature solvents and structural guiding agents, but the effect of alkali metal ions on the catalytic activity of materials is still unclear. In addition, the shape and size of the cocatalyst also significantly affect the catalytic activity of the material. Therefore, we have carried out the density functional theory calculations to reveal the differences in the structure, electronic, and optical properties, as well as the photocatalytic hydrogen evolution performance of one kind of crystalline carbon nitride called potassium poly(heptazine imide) (K-PHI) and its proton-exchanged counterpart (H-PHI) loaded with different sizes of platinum cocatalysts. The results show that potassium ions have the effect of aggregation electrons in K-PHI, and potassium ions have short-range induced dipole effect on nearby Pt atoms, resulting in slightly better photocatalytic hydrogen evolution activity at these reaction sites. Additionally, Pt cocatalyst with larger load size has better photocatalytic hydrogen evolution activity than small size. This work provides a theoretical basis for the rational design of high-performance metal cocatalysts and exploration of the functionality of alkali metal ions in carbon nitrides.
Keyword ：
Density functional theory calculations Density functional theory calculations Hydrogen evolution reaction Hydrogen evolution reaction Poly(heptazine imide) Poly(heptazine imide) Potassium ions Potassium ions Pt cocatalyst Pt cocatalyst
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| GB/T 7714 | Chen, Xiaoxiao , Cai, Xu , Li, Yi et al. Effects of potassium ions and platinum cocatalysts on the photocatalytic performance of Poly(Heptazine Imides) [J]. | APPLIED SURFACE SCIENCE , 2023 , 639 . |
| MLA | Chen, Xiaoxiao et al. "Effects of potassium ions and platinum cocatalysts on the photocatalytic performance of Poly(Heptazine Imides)" . | APPLIED SURFACE SCIENCE 639 (2023) . |
| APA | Chen, Xiaoxiao , Cai, Xu , Li, Yi , Zhang, Yongfan , Lin, Wei . Effects of potassium ions and platinum cocatalysts on the photocatalytic performance of Poly(Heptazine Imides) . | APPLIED SURFACE SCIENCE , 2023 , 639 . |
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Single-atom catalysts (SACs) are emerging as promising catalysts in the field of the electrocatalytic CO2 reduction reaction (CO2RR). Herein, a series of 3d to 5d transition metal atoms supported on triazinebased graphite carbon nitride (TM@TGCN) as a CO2 reduction catalyst are studied via density functional theory computations. Eventually, four TM@TGCN catalysts (TM = Ni, Rh, Os, and Ir) are selected using a five-step screening method, in which Rh@TGCN and Ni@TGCN show a low limiting potential of -0.48 and -0.58 V, respectively, for reducing CO2 to CH4. The activity mechanism shows that the catalysts with a negative d-band center and optimal positive charge can improve the CO2RR performance. Our study provides theoretical guidance for the rational design of highly active and selective catalysts.
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| GB/T 7714 | Ji, Shuang , Li, Yi , Zhang, Yongfan et al. Computational screening of high activity and selectivity of CO2 reduction via transition metal single-atom catalysts on triazine-based graphite carbon nitride [J]. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2023 , 25 (35) : 24022-24030 . |
| MLA | Ji, Shuang et al. "Computational screening of high activity and selectivity of CO2 reduction via transition metal single-atom catalysts on triazine-based graphite carbon nitride" . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25 . 35 (2023) : 24022-24030 . |
| APA | Ji, Shuang , Li, Yi , Zhang, Yongfan , Lin, Wei . Computational screening of high activity and selectivity of CO2 reduction via transition metal single-atom catalysts on triazine-based graphite carbon nitride . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2023 , 25 (35) , 24022-24030 . |
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Herein, a new strategy for laccase-like nanozyme is proposed by utilizing copper nanoparticles (Cu NPs) as the active center, carbon nitride as the skeleton and triazole groups as the cofactor. Cu NPs incorporated nitrogen -rich carbon nitride (Cu-g-C3N5) nanocomposites are found to possess excellent laccase-like activity, which can catalyze the oxidation of bisphenol A (BPA) to produce a color change in the presence of 4-aminoantipyrine. The catalytic efficiency of Cu-g-C3N5 nanocomposites is 4-fold higher than their analogue (Cu-g-C3N4 nano -composites) without triazole groups. Cu-g-C3N5 nanocomposites also display robust catalytic activity with high temperature stability, resistance to acid and alkalinity, and long term stability. Density functional theory cal-culations indicate that triazole groups are beneficial to improve the stability of Cu NPs via additional Cu-N bonds and facilitate the activation of the adsorbed O2 molecules. There is a linear relationship between the absorbance and BPA concentration over the range of 0.25-25 mg L-1 with the limit of detection of 0.09 mg L-1. Finally, Cu-g-C3N5 nanocomposites are successfully applied for colorimetric detection of BPA released from polycarbonate microplastics. To the best of our knowledge, this is the first example to utilize laccase-like nanozyme for colorimetric detection of BPA.
Keyword ：
Bisphenol A Bisphenol A Cofactor Cofactor Laccase Laccase Microplastics Microplastics Nanozyme Nanozyme
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| GB/T 7714 | Liu, Xiaotao , Wang, Fengxia , Xia, Chunqiu et al. Copper nanoparticles incorporated nitrogen-rich carbon nitride as laccase-like nanozyme for colorimetric detection of bisphenol a released from microplastics [J]. | MICROCHEMICAL JOURNAL , 2023 , 190 . |
| MLA | Liu, Xiaotao et al. "Copper nanoparticles incorporated nitrogen-rich carbon nitride as laccase-like nanozyme for colorimetric detection of bisphenol a released from microplastics" . | MICROCHEMICAL JOURNAL 190 (2023) . |
| APA | Liu, Xiaotao , Wang, Fengxia , Xia, Chunqiu , You, Qi , Chen, Xiaoxiao , Li, Yi et al. Copper nanoparticles incorporated nitrogen-rich carbon nitride as laccase-like nanozyme for colorimetric detection of bisphenol a released from microplastics . | MICROCHEMICAL JOURNAL , 2023 , 190 . |
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