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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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As typical representatives of group III chalcogenides, InSe, alpha -In2Se3, and beta ' -In2Se3 have drawn considerable interest in the domain of photoelectrochemistry. However, the microscopic mechanisms of carrier dynamics in these systems remain largely unexplored. In this work, we first reveal that hot electrons in the three systems have different cooling rate stages and long-lived hot electrons, through the utilization of density functional theory calculations and nonadiabatic molecular dynamics simulations. Furthermore, the ferroelectric polarization of alpha -In2Se3 weakens the nonadiabatic coupling of the nonradioactive recombination, successfully competing with the narrow bandgap and slow dephasing process, and achieving both high optical absorption efficiency and long carrier lifetime. In addition, we demonstrate that the ferroelectric polarization of alpha -In2Se3 not only enables the formation of the double type-II band alignment in the InSe/alpha -In2Se3/InSe heterostructure, with the top and bottom InSe sublayers acting as acceptors and donors, respectively, but also eliminates the hindrance of the built-in electric field at the interface, facilitating an ultrafast interlayer carrier transfer in the heterojunction. This work establishes an atomic mechanism of carrier dynamics in InSe, alpha -In2Se3, and beta ' -In2Se3 and the regulatory role of the ferroelectric polarization on the charge carrier dynamics, providing a guideline for the design of photoelectronic materials.
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| GB/T 7714 | Lau, Guanghua , Li, Yi , Zhang, Yongfan et al. Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure [J]. | JOURNAL OF CHEMICAL PHYSICS , 2024 , 160 (12) . |
| MLA | Lau, Guanghua et al. "Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure" . | JOURNAL OF CHEMICAL PHYSICS 160 . 12 (2024) . |
| APA | Lau, Guanghua , Li, Yi , Zhang, Yongfan , Lin, Wei . Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure . | JOURNAL OF CHEMICAL PHYSICS , 2024 , 160 (12) . |
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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 triazine-based 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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Abstract ：
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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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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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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We report herein a facile strategy to synthesize trifluoromethylated gamma-lactams through trifluoromethylcarbonylation of N-cyano alkenes using readily available CF3SO2Na as the CF3 radical source. A range of trifluoromethyl-containing gamma-lactams was obtained in good yields. This transition-metal-free protocol is demonstrated with mild conditions, broad substrate scope, good functional group tolerance, convenient reagents, and an easy-to-handle operating system.
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| GB/T 7714 | Cui, Jianchao , Tong, Ye , Li, Yi . Synthesis of Trifluoromethylated gamma-Lactams through Radical Cascades of N-Cyano Alkenes with CF3SO2Na [J]. | JOURNAL OF ORGANIC CHEMISTRY , 2022 . |
| MLA | Cui, Jianchao et al. "Synthesis of Trifluoromethylated gamma-Lactams through Radical Cascades of N-Cyano Alkenes with CF3SO2Na" . | JOURNAL OF ORGANIC CHEMISTRY (2022) . |
| APA | Cui, Jianchao , Tong, Ye , Li, Yi . Synthesis of Trifluoromethylated gamma-Lactams through Radical Cascades of N-Cyano Alkenes with CF3SO2Na . | JOURNAL OF ORGANIC CHEMISTRY , 2022 . |
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The potassium storage performance of UiO-66 derivatives was investigated by density functional theory calculations. The calculation results show that the substitution of all Zr in nodes of UiO-66 by Ti reduces the band gap. During potassiation, UiO-66-Ti and UiO-66-Hf have similar charge transfer processes to UiO-66, in which the charges of Ti and Hf are almost not changed, and the charge transfers from K to C or O near it. Compared with UiO-66, UiO-66-Hf has a lower theoretical capacity (490 mAh/g) with a smaller volume expansion and a slightly higher energy barrier for K-ion diffusion. UiO-66-Ti has a lower diffusion barrier for K ion although it has a larger volume expansion with all sites occupied by K. For the -NH2, -NO2, -Br, -Cl, -OH, -SH, and -CH3 functionalized UiO-66, the substitutions of H in ligands reduce the band gap of UiO-66, with the largest reduction in UiO-66-NH2. The p orbitals of N in the NH2 contribute greatly to the reduction of the band gap. The K intercalated at the K2(L) and K3 sites during the charging process will transfer part of the electrons to the substituents. Between the Zr6O4(OH)(4) nodes, there will be a migration path that crosses the substituent, and the diffusion energy barrier on this path is smaller than that of the original path of UiO-66. The results suggest that proper modification of UiO-66 can improve its electronic conductivity and ionic conductivity as the anode of potassium ion battery.
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| GB/T 7714 | Wei, Ying , Tang, Anwen , He, Xiaojie et al. Potassium Storage Performance of UiO-66 Derivatives from First Principles Calculations [J]. | JOURNAL OF PHYSICAL CHEMISTRY C , 2022 , 126 (9) : 4286-4295 . |
| MLA | Wei, Ying et al. "Potassium Storage Performance of UiO-66 Derivatives from First Principles Calculations" . | JOURNAL OF PHYSICAL CHEMISTRY C 126 . 9 (2022) : 4286-4295 . |
| APA | Wei, Ying , Tang, Anwen , He, Xiaojie , Chen, Hong , Yin, Huimin , Li, Yi et al. Potassium Storage Performance of UiO-66 Derivatives from First Principles Calculations . | JOURNAL OF PHYSICAL CHEMISTRY C , 2022 , 126 (9) , 4286-4295 . |
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