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学者姓名：李奕
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Abstract ：
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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We report herein a modular approach to synthesizing diverse functionalized 7/8/9-membered poly-N-containing heterocycles via oxidative radical N2-retention cyclizations of allylic aryl diazonium salts using CF3SO2Na as a CF3 radical source. A range of trifluoromethylated benzotriazepines, benzotriazocines, and benzotriazonines were obtained in moderate to good yields. This transition-metal-free protocol demonstrates atom economy, safe conditions, broad functional group tolerance, and availability of readily accessible reagents. © 2024 American Chemical Society.
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| GB/T 7714 | Ke, S. , Jia, Y. , Tong, Y. et al. Radical N2-Retention Cyclizations of Aryl Diazoniums: Access to 7/8/9-Membered Heterocycles [J]. | Organic Letters , 2024 , 26 (17) : 3622-3627 . |
| MLA | Ke, S. et al. "Radical N2-Retention Cyclizations of Aryl Diazoniums: Access to 7/8/9-Membered Heterocycles" . | Organic Letters 26 . 17 (2024) : 3622-3627 . |
| APA | Ke, S. , Jia, Y. , Tong, Y. , Luo, W. , Wu, S. , Jiang, X. et al. Radical N2-Retention Cyclizations of Aryl Diazoniums: Access to 7/8/9-Membered Heterocycles . | Organic Letters , 2024 , 26 (17) , 3622-3627 . |
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Photocatalytic CO2 conversion to industrial fuels is considered an effective measure to solve energy and environmental problems. Presently, Catalysts for CO2 reduction reaction (CO2RR) are mostly confined to metal-based materials, but non-metal materials are less explored. We decorate the highly crystalline carbon nitride, i.e., poly(triazine) imides (PTI), with non-metallic boron (B) to obtain two B/PTI catalysts: Bi/PTI with B being deposited into the six-fold cavity of the PTI, and Bs/PTI with B substituting for C in PTI. For CO2RR, Bi/PTI follows a quasi Mars-van Krevelen process, but the high exposure of Bi results in an overly strong interaction with intermediates, inhibiting the reactivity. In contrast, Bs/PTI enhances the binding with intermediates by introducing Lewis acid-base pairs (B-N), which reduce the ring conjugation effect and induce the enrichment of electrons at the pyridine N. Hence, CO2 reduction with the adsorbed H* (Ha) hydrogenation mechanism in Bs/PTI has a significant reactivity. © 2024 Elsevier B.V.
Keyword ：
Bismuth compounds Bismuth compounds Carbon dioxide Carbon dioxide Carbon nitride Carbon nitride Catalysts Catalysts Hydrogen Hydrogen Photocatalytic activity Photocatalytic activity
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| GB/T 7714 | Kong, Yuehua , Pan, Junhui , Li, Yi et al. Effect of hydrogen sources toward the CO2 photoreduction on boron decorated crystalline carbon nitride [J]. | Applied Surface Science , 2024 , 669 . |
| MLA | Kong, Yuehua et al. "Effect of hydrogen sources toward the CO2 photoreduction on boron decorated crystalline carbon nitride" . | Applied Surface Science 669 (2024) . |
| APA | Kong, Yuehua , Pan, Junhui , Li, Yi , Zhang, Yongfan , Lin, Wei . Effect of hydrogen sources toward the CO2 photoreduction on boron decorated crystalline carbon nitride . | Applied Surface Science , 2024 , 669 . |
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Creating useful chemicals or fuels from CO2 is one of the most promising ways to reach carbon neutral. In this work, through the formation of Lewis acid sites, a string of boron-atom-coordinated Ru single-atom catalysts (SACs), namely RuBxN4-x@TiN (x=0–4), were constructed, and their CO2 reduction reaction (CO2RR) was systematically studied. The results show that o-RuB2N2@TiN, p-RuB2N2@TiN, and RuB3N1@TiN are able to efficiently inhibit the competitive hydrogen evolution reaction (HER) and activate CO2, with a potential-determining step lower than 0.7 eV and high selectivity for CH4 generation. This work shows that the synergistic effect of B and Ru atoms are able to effectively improve the catalytic activity, which is expected to offer a possible tactic for the sensible creation of effective CO2RR catalysts. © 2024
Keyword ：
CO2 reduction CO2 reduction Coordination-tuned Coordination-tuned Density functional theory Density functional theory Lewis acid sites Lewis acid sites TiN TiN
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| GB/T 7714 | Pan, J. , Kong, Y. , Li, Y. et al. Coordination-tuned Ru single-atom catalyst for efficient catalysis of CO2 to CH4 on RuBxN4-x@TiN (x=0–4) [J]. | Journal of CO2 Utilization , 2024 , 84 . |
| MLA | Pan, J. et al. "Coordination-tuned Ru single-atom catalyst for efficient catalysis of CO2 to CH4 on RuBxN4-x@TiN (x=0–4)" . | Journal of CO2 Utilization 84 (2024) . |
| APA | Pan, J. , Kong, Y. , Li, Y. , Zhang, Y. , Lin, W. . Coordination-tuned Ru single-atom catalyst for efficient catalysis of CO2 to CH4 on RuBxN4-x@TiN (x=0–4) . | Journal of CO2 Utilization , 2024 , 84 . |
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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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Development of earth-abundant, low-cost and easily synthesizable catalysts for the semi-hydrogenation of acetylene is urgently needed. Here, we have systematically investigated the structure, electronic properties, hydrogen dissociation, and acetylene semi-hydrogenation activity and selectivity of poly(heptazine imide) (PHI) loaded with different sizes of Cun (n = 1,2,4,13) clusters (Cun/PHI) by density functional theory calculations. The results show that Cu4/PHI with tetrahedral configuration has a better hydrogenation activity in the acetylene semi-hydrogenation reaction with H adsorbed in the vicinity of acetylene and subsequent intermediates in a non-bridge position, resulting in a smaller hydrogenation energy barrier. In addition, the top Cu atom transfers a large number of electrons to the bottom Cu atoms and PHI, and only a small number of electrons transfer to ethylene, resulting in weak adsorption of ethylene and easy desorption, which makes it good selectivity and therefore it can be used as a candidate catalyst for the semi-hydrogenation of acetylene. This study provides insights into the design of catalysts with suitable size clusters loaded on carbon nitride materials for efficient acetylene semi-hydrogenation reactions. © 2024 Elsevier B.V.
Keyword ：
Acetylene Acetylene Carbon nitride Carbon nitride Copper alloys Copper alloys Hydrogenation Hydrogenation Reaction intermediates Reaction intermediates
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| GB/T 7714 | Chen, Xiaoxiao , Li, Yi , Yuan, Yaofeng et al. What size of Cun clusters loaded on poly(heptazine imide) have better catalytic performance for acetylene semi-hydrogenation? [J]. | Molecular Catalysis , 2024 , 569 . |
| MLA | Chen, Xiaoxiao et al. "What size of Cun clusters loaded on poly(heptazine imide) have better catalytic performance for acetylene semi-hydrogenation?" . | Molecular Catalysis 569 (2024) . |
| APA | Chen, Xiaoxiao , Li, Yi , Yuan, Yaofeng , Lin, Wei . What size of Cun clusters loaded on poly(heptazine imide) have better catalytic performance for acetylene semi-hydrogenation? . | Molecular Catalysis , 2024 , 569 . |
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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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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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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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