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学者姓名：温翠莲
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Abstract ：
Localized high-concentration electrolytes (LHCEs) offer a new methodology to improve the functionality of conventional electrolytes. Understanding the impact of antisolvents on bulk electrolytes is critical to the construction of sophisticated LHCEs. However, the mechanism of how antisolvent modulates the electrochemical reactivity of the solvation structure in LHCEs remains unclear. In this work, the key correlation between the physicochemical properties of antisolvents and their corresponding Lithium-ion battery (LIBs) systems has been elucidated by comprehensive multiscale theoretical simulations combined with experimental characterizations. Nine antisolvents (chain ethers and cyclic non-ethers) are investigated in a typical lithium bis(fluorosulfonyl) imide/1,2-dimethoxymethane (LiFSI/DME) system. It is highlighted that the relative molecular masses of anti- solvents in the same class are positively correlated with the density. The viscosity of a liquid mixture consisting of DME and antisolvent in the same class is positively correlated with the magnitude of the interaction energy between them. Additionally, the self-diffusion coefficient of Li+ is also positively correlated with the sum of the interaction energies between Li+-DME and Li+-FSI-, which is also affected by the class of antisolvent. These results provide deep insights into the behavior and properties of LHCEs, which help to advance the design of high-performance LIBs.
Keyword ：
Antisolvent Antisolvent Density functional theory Density functional theory Electrolyte Electrolyte Lithium battery Lithium battery Molecular dynamics Molecular dynamics
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| GB/T 7714 | Yang, Zhanlin , Hu, Guolin , Wang, Chenyu et al. Solvation layer effects on lithium migration in localized High-Concentration Electrolytes: Analyzing the diverse antisolvent Contributions [J]. | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2025 , 683 : 817-827 . |
| MLA | Yang, Zhanlin et al. "Solvation layer effects on lithium migration in localized High-Concentration Electrolytes: Analyzing the diverse antisolvent Contributions" . | JOURNAL OF COLLOID AND INTERFACE SCIENCE 683 (2025) : 817-827 . |
| APA | Yang, Zhanlin , Hu, Guolin , Wang, Chenyu , Lin, Yuansheng , Shi, Zhichao , Chen, Jianhui et al. Solvation layer effects on lithium migration in localized High-Concentration Electrolytes: Analyzing the diverse antisolvent Contributions . | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2025 , 683 , 817-827 . |
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Two-dimensional (2D) perovskites and InX (X=Se, Te) monolayers have garnered global attention due to their extraordinary performance as environment-friendly and low-cost candidates for photoelectric and photocatalytic applications. Herein, we provided a comprehensive understanding on the crystal structures, stabilities, electronic and optical properties of lead-free Cs3Bi2I9/InX (X=Se, Te) van der Waals (vdW) heterostructures as well as their potential applications in photoelectric conversion and photocatalysis based on density functional theory calculations. It is highlighted that Cs3Bi2I9/InX heterostructures exhibit significantly reduced bandgaps and enhanced light absorption capacity, along with noticeable improvements in carrier mobilities compared to their corresponding monolayers. By combining the type-II band edge natures with appropriate bandgap vales, Cs3Bi2I9/InX heterostructures hold tremendous potential in the fields of photoelectric conversion and photocatalysis applications. It is worth emphasizing that the maximum photoelectric conversion efficiencies of Cs3Bi2I9/InSe and Cs3Bi2I9/InTe heterostructure film solar cells are 24.11 % and 26.23 %, respectively. The present results will provide fundamental understanding and good theoretical guidance for rationally constructing vdW heterostructures based on 2D perovskites in the field of photo energy conversion.
Keyword ：
Density functional theory calculations Density functional theory calculations Photocatalysis Photocatalysis Photoelectric conversion Photoelectric conversion Two-dimensional lead-free perovskite Two-dimensional lead-free perovskite Van der waals heterostructures Van der waals heterostructures
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| GB/T 7714 | Wen, Jiansen , Xie, Maojie , Sa, Baisheng et al. Unveiling the photoelectric and photocatalytic promise of two-dimensional lead-free perovskite/InX (X=Se, Te) van der Waals heterostructures [J]. | SURFACES AND INTERFACES , 2024 , 48 . |
| MLA | Wen, Jiansen et al. "Unveiling the photoelectric and photocatalytic promise of two-dimensional lead-free perovskite/InX (X=Se, Te) van der Waals heterostructures" . | SURFACES AND INTERFACES 48 (2024) . |
| APA | Wen, Jiansen , Xie, Maojie , Sa, Baisheng , Miao, Naihua , Wen, Cuilian , Wu, Bo et al. Unveiling the photoelectric and photocatalytic promise of two-dimensional lead-free perovskite/InX (X=Se, Te) van der Waals heterostructures . | SURFACES AND INTERFACES , 2024 , 48 . |
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Currently, lithium-ion batteries have an increasingly urgent need for high-performance electrolytes, and additives are highly valued for their convenience and cost-effectiveness features. In this work, the feasibilities of fullerenes and fluorinated fullerenes as typical bis(fluorosulfonyl)imide/1,2-dimethoxymethane (LiFSI/DME) electrolyte additives are rationally evaluated based on density functional theory calculations and molecular dynamic simulations. Interestingly, electronic structures of C60, C60F2, C60F4, C60F6, 1-C60F8, and 2-C60F8 are found to be compatible with the properties required as additives. It is noted that that different numbers and positions of F atoms lead to changes in the deformation and electronic properties of fullerenes. The F atoms not only show strong covalent interactions with C cages, but also affect the C-C covalent interaction in C cages. In addition, molecular dynamic simulations unravel that the addition of trace amounts of C60F4, C60F6, and 2-C60F8 can effectively enhance the Li+ mobility in LiFSI/DME electrolytes. The results expand the range of applications for fullerenes and their derivatives and shed light on the research into novel additives for high-performance electrolytes. © 2024 by the authors.
Keyword ：
additives additives density functional theory density functional theory electrolytes electrolytes first-principle calculations first-principle calculations fullerenes fullerenes molecular dynamics molecular dynamics
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| GB/T 7714 | Pan, H. , Yang, Z. , Chen, J. et al. Fluorinated Fullerenes as Electrolyte Additives for High Ionic Conductivity Lithium-Ion Batteries [J]. | Molecules , 2024 , 29 (13) . |
| MLA | Pan, H. et al. "Fluorinated Fullerenes as Electrolyte Additives for High Ionic Conductivity Lithium-Ion Batteries" . | Molecules 29 . 13 (2024) . |
| APA | Pan, H. , Yang, Z. , Chen, J. , Li, H. , Wen, C. , Sa, B. . Fluorinated Fullerenes as Electrolyte Additives for High Ionic Conductivity Lithium-Ion Batteries . | Molecules , 2024 , 29 (13) . |
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The toxicity of lead and instability are crucial factors hindering the commercialization of lead-based halide perovskite materials. In recent years, copper has been considered as one of the promising alternatives to lead in perovskites due to its abundance, environmental friendliness, and unique electronic structure. A bunch of new copper-based perovskite-like materials have been synthesized and their physical properties and chemical stabilities have been explored. However, there is still a lack of a comprehensive and systematic overview regarding copper-based perovskites and perovskite-like halides from the molecular level perspective. Therefore, focusing on the molecular structure, this review provides a summary of the crystal structures, electronic properties, and application principles of copper-based all-inorganic and organic-inorganic hybrid perovskites and perovskite-like halides. Furthermore, we have discussed the limitations of copper-based perovskites and perovskite-like halides, as well as provided our outlook on their future development directions. © 2024 Elsevier Ltd
Keyword ：
Copper compounds Copper compounds Crystal structure Crystal structure Electronic properties Electronic properties Electronic structure Electronic structure Lead compounds Lead compounds Organic-inorganic materials Organic-inorganic materials Perovskite Perovskite
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| GB/T 7714 | Wen, Jiansen , Rong, Kun , Jiang, Linqin et al. Copper-based perovskites and perovskite-like halides: A review from the perspective of molecular level [J]. | Nano Energy , 2024 , 128 . |
| MLA | Wen, Jiansen et al. "Copper-based perovskites and perovskite-like halides: A review from the perspective of molecular level" . | Nano Energy 128 (2024) . |
| APA | Wen, Jiansen , Rong, Kun , Jiang, Linqin , Wen, Cuilian , Wu, Bo , Sa, Baisheng et al. Copper-based perovskites and perovskite-like halides: A review from the perspective of molecular level . | Nano Energy , 2024 , 128 . |
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With rapid industrialization and economic growth, the serious environmental pollution caused by heavy metals and dyes is a pressing issue to be solved. The efficient construction of enriched active sites and porous structures is the key to obtain water purification material for pollution removal. In this study, an efficient electrostatic selfassembly strategy to achieve amino-functionalized bacterial cellulose/Ti 3 C 2 T x MXene (ABC/MX) composite with a 3D cross -linked porous structure has been proposed. Experimental characterization and theoretical calculations reveal that the successful incorporation of amino groups not only enhances the interfacial interactions between BC nanofibers and Ti 3 C 2 T x nanosheets, but also increases the active sites available for adsorption. The results highlight that the ABC/MX composite exhibits exceptional removal efficiency, with maximum adsorption capacities of 200.7 mg/g for Cr(VI) and 1103.7 mg/g for Congo red (CR). In particular, it reveals that the multifaceted adsorption processes of Cr(VI) and CR involve electrostatic interactions, reduction reactions, chelation, and hydrogen bonding effects. These findings highlight a versatile strategy for synthesizing BC -based adsorbents with remarkable adsorption properties and are suitable for practical wastewater treatment applications.
Keyword ：
Absorption Absorption Bacterial cellulose Bacterial cellulose Congo red Congo red Cr(VI) Cr(VI) Density functional theory Density functional theory MXene MXene
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| GB/T 7714 | Xu, Yuanyuan , Zhang, Zhiyuan , Cui, Zhou et al. Enhanced interfacial interactions and enriched active sites in self-assembly amino-functionalized bacterial cellulose/MXene composite for wastewater treatment [J]. | CHEMICAL ENGINEERING JOURNAL , 2024 , 488 . |
| MLA | Xu, Yuanyuan et al. "Enhanced interfacial interactions and enriched active sites in self-assembly amino-functionalized bacterial cellulose/MXene composite for wastewater treatment" . | CHEMICAL ENGINEERING JOURNAL 488 (2024) . |
| APA | Xu, Yuanyuan , Zhang, Zhiyuan , Cui, Zhou , Luo, Lijin , Lin, Peng , Xie, Maojie et al. Enhanced interfacial interactions and enriched active sites in self-assembly amino-functionalized bacterial cellulose/MXene composite for wastewater treatment . | CHEMICAL ENGINEERING JOURNAL , 2024 , 488 . |
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Borate bioactive glasses (BGs) have become indispensable in biomedicine for their exceptional bioactivity and tunable degradation characteristics. This study presents the synthesis and comprehensive evaluation of BGs within the xB2O3-CaO-Na2O-K2O-MgO-P2O5 system, featuring varying compositions of B2O3 (x = 40, 55, and 70 mol.%), using both sol-gel and melting techniques. A systematic investigation of their structural evolution, degradation kinetics, apatite-forming capabilities, and cytotoxicity has been conducted. The results demonstrate that the borate BGs with elevated B2O3 content significantly accelerates the degradation rate and enhances bioactivity across both synthesis methods, as B2O3 content increases from 40 to 70 mol%. Notably, the sol-gel derived BG samples demonstrate pronounced degradation, with mass loss reaching up to 90 %, and superior hydroxyapatite formation in simulated body fluid, surpassing the performance of their melting-derived counterparts. Cytotoxicity assays with MC3T3-E1 cells reveal no significant inhibitory effects from any of the borate bioglasses. Moreover, ab initio molecular dynamics simulations have been utilized to elucidate the relationship between structural alterations and in vitro bioactivity, with a particular emphasis on the boron coordination number. These findings provide a promising strategy for the development of borate BGs with tailored degradation profiles and excellent bioactivity, making them as strong candidates for various biomedical applications.
Keyword ：
ab initio molecular dynamics ab initio molecular dynamics Borate bioactive glass Borate bioactive glass Cytotoxicity Cytotoxicity Melting method Melting method Sol-gel method Sol-gel method
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| GB/T 7714 | Wen, Cuilian , Xie, Maojie , Yan, Siqing et al. Effects of B2O3 2 O 3 on the structural evolution and biological behavior of borate bioactive glasses by sol-gel and melting methods [J]. | CERAMICS INTERNATIONAL , 2024 , 50 (22) : 47864-47875 . |
| MLA | Wen, Cuilian et al. "Effects of B2O3 2 O 3 on the structural evolution and biological behavior of borate bioactive glasses by sol-gel and melting methods" . | CERAMICS INTERNATIONAL 50 . 22 (2024) : 47864-47875 . |
| APA | Wen, Cuilian , Xie, Maojie , Yan, Siqing , Chen, Qianqian , Jin, Junhao , Xie, Teng et al. Effects of B2O3 2 O 3 on the structural evolution and biological behavior of borate bioactive glasses by sol-gel and melting methods . | CERAMICS INTERNATIONAL , 2024 , 50 (22) , 47864-47875 . |
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With the rapid development of modern electronics, the next generation of electromagnetic interference (EMI) shielding materials requires ultrathin, lightweight, flexibility and robustness to protect electronic devices from radiation pollution. In this study, the multifunctional Ti3C2Tx/Bacterial Cellulose (Ti3C2Tx/BC) composite films with uniformly lamellar structures have been developed by combining experimental and theoretical works. The microstructures, mechanical properties, EMI shielding and photothermal conversion performances of Ti3C2Tx/BC composite films have been systematically investigated. It is highlighted that the resultant ultrathin and flexible Ti3C2Tx/BC composite film with a Ti3C2Tx content of 50 wt% exhibits satisfactory tensile strength of 109.6 +/- 4.5 MPa, excellent electrical conductivity of 5020 S m-1 and EMI SE value of 43.7 dB. More interestingly, the composite film displays stable and fast-response photothermal characteristics, with the photothermal conversion temperature up to 74.5 celcius. This study proposes a versatile strategy to synthesize multifunctional MXene/BC composite films with satisfactory mechanical properties, high performance EMI shielding and photothermal conversion effects, which shows great potential for the protection of electronic devices.
Keyword ：
Bacterial cellulose Bacterial cellulose Electromagnetic interference shielding Electromagnetic interference shielding Mechanical properties Mechanical properties MXene MXene performance performance Photothermal conversion performance Photothermal conversion performance
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| GB/T 7714 | Liu, Hao , Cui, Zhou , Luo, Lijin et al. Facile fabrication of flexible and ultrathin self-assembled Ti3C2Tx/bacterial cellulose composite films with multifunctional electromagnetic shielding and photothermal conversion performances [J]. | CHEMICAL ENGINEERING JOURNAL , 2023 , 454 . |
| MLA | Liu, Hao et al. "Facile fabrication of flexible and ultrathin self-assembled Ti3C2Tx/bacterial cellulose composite films with multifunctional electromagnetic shielding and photothermal conversion performances" . | CHEMICAL ENGINEERING JOURNAL 454 (2023) . |
| APA | Liu, Hao , Cui, Zhou , Luo, Lijin , Liao, Qiugang , Xiong, Rui , Xu, Chao et al. Facile fabrication of flexible and ultrathin self-assembled Ti3C2Tx/bacterial cellulose composite films with multifunctional electromagnetic shielding and photothermal conversion performances . | CHEMICAL ENGINEERING JOURNAL , 2023 , 454 . |
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With the development of modern electronics, especially the next generation of wearable electromagnetic interference (EMI) shielding materials requires flexibility, ultrathin, lightweight and robustness to protect electronic devices from radiation pollution. In this work, the flexible and ultra thin dopamine modified MXene@cellulose nanofiber (DM@CNF) composite films with alternate multilayer structure have been developed by a facile vacuum filtration induced self-assembly approach. The multilayered DM@CNF composite films exhibit improved mechanical properties compared with the homogeneous DM/CNF film. By adjusting the layer number, the multilayered DM3@CNF2 composite film exhibits a tensile strength of 48.14 MPa and a toughness of 5.28 MJmiddotm(-3 )with a thickness about 19 mu m. Interestingly that, the DM@CNF film with annealing treatment achieves significant improvement in conductivity (up to 17264 Smiddotm-1) and EMI properties (SE of 41.90 dB and SSE/t of 10169 dBmiddotcm(2)middotg-1), which still maintains relatively high mechanical properties. It is highlighted that the ultrathin multilayered DM@CNF film exhibits superior EMI shielding performance compared with most of the metal-based, carbon-based and MXene-based shielding materials reported in the literature. These results will offer an appealing strategy to develop the ultrathin and flexible MXene-based materials with excellent EMI shielding performance for the next generation intelligent protection devices.
Keyword ：
cellulose nanofibers cellulose nanofibers dopamine dopamine electromagnetic interference shielding performance electromagnetic interference shielding performance mechanical properties mechanical properties MXene MXene
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| GB/T 7714 | Liao, Qiugang , Liu, Hao , Chen, Ziqiang et al. Flexible and ultrathin dopamine modified MXene and cellulose nanofiber composite films with alternating multilayer structure for superior electromagnetic interference shielding performance [J]. | FRONTIERS OF PHYSICS , 2023 , 18 (3) . |
| MLA | Liao, Qiugang et al. "Flexible and ultrathin dopamine modified MXene and cellulose nanofiber composite films with alternating multilayer structure for superior electromagnetic interference shielding performance" . | FRONTIERS OF PHYSICS 18 . 3 (2023) . |
| APA | Liao, Qiugang , Liu, Hao , Chen, Ziqiang , Zhang, Yinggan , Xiong, Rui , Cui, Zhou et al. Flexible and ultrathin dopamine modified MXene and cellulose nanofiber composite films with alternating multilayer structure for superior electromagnetic interference shielding performance . | FRONTIERS OF PHYSICS , 2023 , 18 (3) . |
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The discovery of superconductivity electrides in hydrides has fueled enthusiasm due to their inherent physical characteristics generated from localized anionic electrons. In this work, using density functional theory (DFT), we discover a remarkable hydrogen-based electride superconductor Ca3H2 with the P63/mmc symmetry. The thermal stability and lattice dynamical stability of this novel electride have been confirmed by ab initio molecular dynamics simulations and phonon calculations. Interestingly, the superconducting critical temperature T-c of Ca3H2 increases with pressure and exhibits the highest T-c value of 8.4 K under 19.5 GPa, which shows distinguished superconductivity at a moderate pressure range compared with other electrides. Moreover, the mainly physical origin of the rise of T-c has been revealed, in which the electron occupancy of Ca-d orbitals increases their coupling with low-frequency phonons dominated by out-of-plane vibration with the increase of pressure. This work will enrich the realization of hydrogen-based electrides and shed light on the discovery of superconducting electrides at moderate pressures.
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| GB/T 7714 | Chen, Ziqiang , Xie, Teng , Liu, Peng-Fei et al. Superconductivity in Ca3H2 electride at moderate pressure [J]. | JOURNAL OF MATERIALS CHEMISTRY C , 2023 , 11 (47) : 16728-16738 . |
| MLA | Chen, Ziqiang et al. "Superconductivity in Ca3H2 electride at moderate pressure" . | JOURNAL OF MATERIALS CHEMISTRY C 11 . 47 (2023) : 16728-16738 . |
| APA | Chen, Ziqiang , Xie, Teng , Liu, Peng-Fei , Xiong, Rui , Cui, Zhou , Xu, Zihao et al. Superconductivity in Ca3H2 electride at moderate pressure . | JOURNAL OF MATERIALS CHEMISTRY C , 2023 , 11 (47) , 16728-16738 . |
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Two-dimensional electride Ca2N has strong electron transfer ability and low work function, which is a po-tential candidate for hydrogen evolution reaction (HER) catalyst. In this work, based on density functional theory calculations, we adopt two strategies to improve the HER catalytic activity of Ca2N monolayer: in-troducing Ca or N vacancy and doping transition metal atoms (TM, refers to Ti, V, Cr, Mn, Fe, Zr, Nb, Mo, Ru, Hf, Ta and W). Interestingly, the Gibbs free energy AGH * of Ca2N monolayer after introducing N vacancy is reduced to-0.146 eV, showing good HER catalytic activity. It is highlighted that, the HER cat-alytic activity of Ca2N monolayer can be further enhanced with TM doping, the Gibbs free energy AGH * of single Mo and double Mn doped Ca2N are predicted to be 0.119 and 0.139 eV, respectively. The present results will provide good theoretical guidance for the HER catalysis applications of two-dimensional elec-tride Ca2N monolayer.(c) 2023 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.
Keyword ：
Ca 2 N Ca 2 N Density functional theory calculations Density functional theory calculations Hydrogen evolution reaction Hydrogen evolution reaction Transition metal doping Transition metal doping Two-dimensional electride Two-dimensional electride
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| GB/T 7714 | Liu, Baoyu , Chen, Ziqiang , Xiong, Rui et al. Enhancing hydrogen evolution reaction performance of transition metal doped two-dimensional electride Ca 2 N [J]. | CHINESE CHEMICAL LETTERS , 2023 , 34 (6) . |
| MLA | Liu, Baoyu et al. "Enhancing hydrogen evolution reaction performance of transition metal doped two-dimensional electride Ca 2 N" . | CHINESE CHEMICAL LETTERS 34 . 6 (2023) . |
| APA | Liu, Baoyu , Chen, Ziqiang , Xiong, Rui , Yang, Xuhui , Zhang, Yinggan , Xie, Teng et al. Enhancing hydrogen evolution reaction performance of transition metal doped two-dimensional electride Ca 2 N . | CHINESE CHEMICAL LETTERS , 2023 , 34 (6) . |
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