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学者姓名：温翠莲
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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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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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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 multi-principal element alloys (MPEAs), which are also called high-entropy alloys (HEAs) or mediumentropy alloys (MEAs) based on the multi-principal element number, received intensive attention due to their unusual phase structures and potential application in diverse aspects. However, quantitative and graphical characterization of the atom distribution, lattice distortion, and mechanical properties are considerably insufficient, which hinders the exploration and development of the rich ore of MPEAs. In this work, a general and comprehensive approach was proposed to simulate the atom distribution, lattice distortion, and mechanical properties of MPEAs based on site preference, where FCC_CoNiV and CoCrNi MPEAs were demonstrated and compared quantitatively and graphically. For this purpose, the temperatureand composition-dependent site occupying fractions (SOFs) of MPEAs were predicted using a two-sublattice model based on the crystallographic information of the prototype of MPEAs, where the corresponding thermodynamic database concerning the temperature-dependent Gibbs free energy of formation of the involved end-member compounds was established in this work using first-principles calculations based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). For FCC_CoNiV MPEA, the site occupying configuration is (V1.0000)1a(Co0.4444Ni0.4445V0.1111)3c, which is not affected by the heat treatment temperature, while for FCC_CoCrNi MPEA, the site preferences change continuously and slightly with the increase of the heat treatment temperature, for example, the site occupying configuration changes from (Co0.3371Cr0.0002Ni0.6627)1a(Co0.3320Cr0.4444Ni0.2236)3c at 673 K to (Co0.3690Cr0.0007Ni0.6303)1a (Co0.3214Cr0.4442Ni0.2344)3c at 1273 K. From the long-range ordered structures, the locally ordered structures were explored further by statistically analyzing the coordination number of the atom coordinated with the same type of atoms in a 30x30x30 FCC supercell based on the prototype of L12_AuCu3 which contains 108,000 atoms. It was found that all the maximum numbers n for Co*-nCo, Ni*-nNi, and V*-nV are only 8 in FCC_CoNiV MPEA, respectively, while the maximum numbers n for Co*-nCo, Cr*-nCr, and Ni*-nNi are 10, 8, and 10 in FCC_CoCrNi MPEA, respectively. Thus, all coordination numbers in the studied MPEAs are less than 12, i.e., the coordination number of the pure metal with a FCC unit cell. The calculated relative lattice distortion of FCC_CoNiV MPEA is 2.54%, which is larger than that of FCC_CoCrNi MPEA (2.25%) by comparing the corresponding structure with and without distortion based on the predicted site configuration at 973 K. Besides the difference in the total energy, the resultant force acting on each atom of the FCC_CoNiV MPEA with and without distortion was graphically characterized to explore the mechanism of lattice distortion. For the mechanical properties, both alloys show ductile, while the elastic anisotropic of FCC_CoNiV MPEA is larger than that of FCC_CoCrNi MPEA, the strong ordering behaviors of V atoms may contribute to these behaviors. Current results agree well with the limited experimental and simulated reports concerning the ordering behavior of V atom and ductile characters. Thus, a general approach was established, which can be applied to simulate the atom distribution, lattice distortion, and mechanical properties of MPEAs based on site preference. We expect that the current approach may act as a standard simulating strategy on MPEAs beyond the traditional random mixing consideration of the different constituent atoms.(c) 2022 Elsevier B.V. All rights reserved.
Keyword ：
Computational materials science Computational materials science Lattice distortion Lattice distortion Local ordering behaviors Local ordering behaviors Mechanical properties Mechanical properties Multi -principal element alloys (MPEAs) Multi -principal element alloys (MPEAs) Site preference Site preference
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| GB/T 7714 | Chen, Rong , Xie, Tianliang , Wu, Bo et al. A general approach to simulate the atom distribution, lattice distortion, and mechanical properties of multi-principal element alloys based on site preference: Using FCC_CoNiV and CoCrNi to demonstrate and compare [J]. | JOURNAL OF ALLOYS AND COMPOUNDS , 2023 , 935 . |
| MLA | Chen, Rong et al. "A general approach to simulate the atom distribution, lattice distortion, and mechanical properties of multi-principal element alloys based on site preference: Using FCC_CoNiV and CoCrNi to demonstrate and compare" . | JOURNAL OF ALLOYS AND COMPOUNDS 935 (2023) . |
| APA | Chen, Rong , Xie, Tianliang , Wu, Bo , Weng, Liangji , Ali, Hamid , Yang, Shuwen et al. A general approach to simulate the atom distribution, lattice distortion, and mechanical properties of multi-principal element alloys based on site preference: Using FCC_CoNiV and CoCrNi to demonstrate and compare . | JOURNAL OF ALLOYS AND COMPOUNDS , 2023 , 935 . |
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Two dimensional transition metal carbides (MXenes) have attracted significant interest due to their unique layer structure, chemical diversity and superior physiochemical performances. However, most studies have focused on Ti3C2Tx, and the synthesis process and photothermal conversion capability of other MXenes remain unclear. In this work, we have systematically investigated the exfoliation behavior of six different MXenes, including monotransition-metal (Ti3C2Tx, V2CTx, and Nb2CTx) and double-transition-metal (TiVCTx, TiNbCTx, and NbVCTx) MXenes derived from MAX phases, integrated with their photothermal conversion performance by combining experimental and theoretical studies. The phase, morphology, composition and surface groups of the different MXenes have been analyzed using XRD, SEM, XPS, and HRTEM techniques. Our results indicate a systematic variation in etching difficulty from difficult to easy, as Nb2AlC > NbVAlC > V2AlC > TiNbAlC > TiVAlC > Ti3AlC2, which correlates with the chemical composition and etching duration. Furthermore, the exfoliation factor m from density functional theory calculations reveals that the bond energies of M-A bonds are much weaker than M-X bonds in MAX phases, which agrees well with the experimental results. Interestingly that, all the obtained MXenes exhibit remarkable photothermal conversion performance with fast response, where the MXenes beyond Ti3C2Tx, such as V2CTx, NbVCTx, Nb2CTx, TiVCTx, and TiNbCTx, display higher saturation temperature of 95, 88, 81, 78, and 71 degrees C, respectively, than that of Ti3C2Tx (65 degrees C). These findings could potentially facilitate the efficient design and development of diverse MXene materials with outstanding photothermal conversion performance for applications in wearable devices, biomedical technology and solar water desalination.
Keyword ：
Density functional theory Density functional theory Exfoliation behavior Exfoliation behavior MAX phase MAX phase MXenes MXenes Photothermal conversion performance Photothermal conversion performance
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| GB/T 7714 | Wen, Cuilian , Liao, Qiugang , Cui, Zhou et al. Exfoliation behavior and superior photothermal conversion performance of MXenes beyond Ti3C2Tx [J]. | CHEMICAL ENGINEERING JOURNAL , 2023 , 472 . |
| MLA | Wen, Cuilian et al. "Exfoliation behavior and superior photothermal conversion performance of MXenes beyond Ti3C2Tx" . | CHEMICAL ENGINEERING JOURNAL 472 (2023) . |
| APA | Wen, Cuilian , Liao, Qiugang , Cui, Zhou , Chen, Ziqiang , Liu, Hao , Xiong, Rui et al. Exfoliation behavior and superior photothermal conversion performance of MXenes beyond Ti3C2Tx . | CHEMICAL ENGINEERING JOURNAL , 2023 , 472 . |
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Developing Ohmic contact systems or achieving low contact resistance is significant for high-performance semiconductor devices. This work comprehensively investigates the interfacial properties of CrX2N4 (X = C, Si) based field-effect transistors (FETs) with different metal (Ag, Au, Cu, Ni, Pd, Pt, Ti, and graphene) electrodes by using electronic structure calculations and quantum transport simulations. It is highlighted that the stronger interlayer coupling allows CrC2N4 to form an n-type Ohmic contact with Ti electrode in the vertical direction. Furthermore, the absence of tunneling barrier at the CrC2N4-Ti interface greatly improves the electron injection efficiency. On the other hand, the studied metals form Schottky contact with CrC2N4 at the lateral interface due to Fermi level pinning (FLP) effects. Surprisingly, the strong FLP effects restrict the Schottky barrier heights of CrSi2N4-metal contacts to a narrow range. Where Ag, Au, Ni, Pd, Pt, Ti electrodes and Ag, Ti electrodes form ideal ohmic contact with CrSi2N4 in the vertical and lateral directions, respectively, while the other metals form quasi-ohmic contact. Ti exhibits the highest contact performance as the electrode in both CrC2N4 and CrSi2N4 based FETs. The findings may provide fundamental understanding for designing high-performance and energy-efficient FETs based on CrX2N4.
Keyword ：
fermi level pinning fermi level pinning field-effect transistors field-effect transistors metal-semiconductor contacts metal-semiconductor contacts Ohmic contact Ohmic contact Schottky barrier Schottky barrier
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| GB/T 7714 | Shu, Yu , Liu, Yongqian , Cui, Zhou et al. Efficient Ohmic Contact in Monolayer CrX2N4 (X = C, Si) Based Field-Effect Transistors [J]. | ADVANCED ELECTRONIC MATERIALS , 2023 , 9 (3) . |
| MLA | Shu, Yu et al. "Efficient Ohmic Contact in Monolayer CrX2N4 (X = C, Si) Based Field-Effect Transistors" . | ADVANCED ELECTRONIC MATERIALS 9 . 3 (2023) . |
| APA | Shu, Yu , Liu, Yongqian , Cui, Zhou , Xiong, Rui , Zhang, Yinggan , Xu, Chao et al. Efficient Ohmic Contact in Monolayer CrX2N4 (X = C, Si) Based Field-Effect Transistors . | ADVANCED ELECTRONIC MATERIALS , 2023 , 9 (3) . |
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The asymmetrical group III-VI monolayer Janus M2XY (M = Al, Ga, In; X not equal Y = S, Se, Te) have attracted widespread attention due to their significant optical absorption properties, which are the potential building blocks for van der Waals (vdW) heterostructure solar cells. In this study, we unraveled an In2STe/GeH vdW heterostructure as a candidate for solar cells by screening the Janus M2XY and GeH monolayers on lattice mismatches and electronic band structures based on first-principles calculations. The results highlight that the In2STe/GeH vdW heterostructure exhibits a type-II band gap of 1.25 eV. The optical absorption curve of the In2STe/GeH vdW heterostructure indicates that it possesses significant optical absorption properties in the visible and ultraviolet light areas. In addition, we demonstrate that the In2STe/GeH vdW heterostructure shows high and directionally anisotropic carrier mobility and good stability. Furthermore, strain engineering improves the theoretical power conversion efficiency of the In2STe/GeH vdW heterostructure up to 19.71%. Our present study will provide an idea for designing Janus M2XY and GeH monolayer-based vdW heterostructures for solar cell applications.
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| GB/T 7714 | Li, Ruifeng , Shi, Zhichao , Xiong, Rui et al. Computational mining of GeH-based Janus III-VI van der Waals heterostructures for solar cell applications [J]. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2023 , 25 (9) : 6674-6683 . |
| MLA | Li, Ruifeng et al. "Computational mining of GeH-based Janus III-VI van der Waals heterostructures for solar cell applications" . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25 . 9 (2023) : 6674-6683 . |
| APA | Li, Ruifeng , Shi, Zhichao , Xiong, Rui , Cui, Zhou , Zhang, Yinggan , Xu, Chao et al. Computational mining of GeH-based Janus III-VI van der Waals heterostructures for solar cell applications . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2023 , 25 (9) , 6674-6683 . |
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