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学者姓名：吴波
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Abstract ：
In this study, a simple route for the synthesis of hierarchical W18O49 assembled by nanowires is reported. The morphologies and formation of W18O49 single-crystal could be controlled by changing the concentration of WCl6-ethanol solution. This synthesis strategy has the advantages that the hierarchical W18O49 microspheres could be economic synthesized at 180 degrees C without adding additives. Furthermore, efficient optical absorption properties in ultraviolet, visible and near-infrared region were obtained for the hierarchical W18O49 microspheres comparing with nanowires. These results will further promote the research of tungsten-based oxide nanomaterials.
Keyword ：
Hierarchical structure Hierarchical structure Nanowire Nanowire Optical absorption Optical absorption Solvothermal synthesis Solvothermal synthesis W18O49 W18O49
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| GB/T 7714 | Xiong, Yuanpeng , Wu, Bo , Lin, Yuanzhi et al. Facile synthesis of hierarchical W18O49 microspheres by solvothermal method and their optical absorption properties [J]. | DISCOVER NANO , 2024 , 19 (1) . |
| MLA | Xiong, Yuanpeng et al. "Facile synthesis of hierarchical W18O49 microspheres by solvothermal method and their optical absorption properties" . | DISCOVER NANO 19 . 1 (2024) . |
| APA | Xiong, Yuanpeng , Wu, Bo , Lin, Yuanzhi , Zhang, Mingwen , Chen, Jintian . Facile synthesis of hierarchical W18O49 microspheres by solvothermal method and their optical absorption properties . | DISCOVER NANO , 2024 , 19 (1) . |
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The LiFePO4 cathode material possesses a low diffusion coefficient and exhibits poor electronic conductivity, respectively due to its uniaxial ion channel and inherent semiconductor properties. To address these limitations, Co and Nb doping emerges as a vital solution owing to their similar ionic radii and stable valence states. In this study, density functional theory (DFT) is employed to investigate the impact of Co and Nb doping on the electrochemical and mechanical properties of LiFePO4. The results reveal that the dopants lead to an expansion in the lattice constant of LiFePO4. Furthermore, doping brings about a significant reduction in the volume change rate (0.3% for Co doping and 1% for Nb doping), resulting in enhanced transmission of lithium ions. Specifically, Co and Nb doping elevate the lithium removal voltage of LiFePO4 from 3.44 to 3.96 V and 3.8 V, respectively. Furthermore, these doping processes enhance the material's mechanical properties. It is worth noting that the doping of Co and Nb reduces the migration barrier and increases the diffusion rate of lithium ions. It is observed that the proximity to the doped ion increases the energy barrier, whereas moving away from the doped ion decreases the energy barrier, emphasizing the significant influence of dopant ions on the local energy barrier. Additionally, after doping, the operating voltage of the battery experiences a significant increase. Overall, the selected elements in this study demonstrate promising potential to enhance the performance of LiFePO4 cathode materials, offering encouraging prospects for future advancements in battery technology.
Keyword ：
Discharge rate Discharge rate First-principles First-principles LiFePO4 LiFePO4 Lithium removal voltage Lithium removal voltage Transition state Transition state
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| GB/T 7714 | Lv, Zhi , Li, Minglin , Yang, Hai et al. The first-principles study on electrochemical performance, mechanical properties, and lithium-ion migration of LiFePO4 modified by doping with Co and Nb [J]. | JOURNAL OF SOLID STATE ELECTROCHEMISTRY , 2024 , 28 (8) : 2873-2883 . |
| MLA | Lv, Zhi et al. "The first-principles study on electrochemical performance, mechanical properties, and lithium-ion migration of LiFePO4 modified by doping with Co and Nb" . | JOURNAL OF SOLID STATE ELECTROCHEMISTRY 28 . 8 (2024) : 2873-2883 . |
| APA | Lv, Zhi , Li, Minglin , Yang, Hai , Lin, Junxiong , Luo, Jing , Hong, Ruoyu et al. The first-principles study on electrochemical performance, mechanical properties, and lithium-ion migration of LiFePO4 modified by doping with Co and Nb . | JOURNAL OF SOLID STATE ELECTROCHEMISTRY , 2024 , 28 (8) , 2873-2883 . |
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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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Some multi-principal element alloy (MPEA) catalysts may exhibit the ability to promote the hydrogen evolution reaction (HER) and maintain stability under acidic conditions. Here, we investigated the impact of ordered behavior and surface oxidation of FCC_CoCrFeNi and Co0.35Cr0.15Fe0.2Mo0.1Ni0.2 MPEAs on HER performance through first-principles calculations. The ordering behaviors of MPEAs were described using L12_AuCu3 sublattice model and the predicted site occupying fractions (SOFs). And we found that the catalytic activity of single intermediate *H at top or bridge adsorption sites surpassed that at the hollow site. However, the hollow site exhibits strong adsorption towards *H, resulting in the transfer of *H from other sites to hollow site. Meanwhile, compared to those containing only hydrogen, MPEAs with both hydrogen and oxygen exhibit lower overpotentials, primarily due to oxygen facilitating hydrogen adsorption and subsequent desorption from MPEA surfaces, thus, such fundamental finding highlights the beneficial role of alloy surface oxidation in promoting HER performance. Furthermore, the overpotential values of the three slab models based on SOFs are similar, demonstrating considerably consistent atomic distribution behaviors, thereby better reflecting the overall catalytic performance of ordered MPEAs. These explorations bring new insights into the ordered behavior and surface oxidation of MPEAs in HER catalysis. © 2024 Elsevier B.V.
Keyword ：
Catalytic mechanism Catalytic mechanism Computational materials science Computational materials science Hydrogen evolution reaction (HER) Hydrogen evolution reaction (HER) Multi-principal element alloys (MPEAs) Multi-principal element alloys (MPEAs) Site preference Site preference
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| GB/T 7714 | Weng, L. , Zhang, X. , Su, L. et al. Prediction of the catalytic mechanism of hydrogen evolution reaction enhanced by surface oxidation on FCC_CoCrFeNi and Co0.35Cr0.15Fe0.2Mo0.1Ni0.2 multi-principal element alloys based on site preference [J]. | Applied Surface Science , 2024 , 672 . |
| MLA | Weng, L. et al. "Prediction of the catalytic mechanism of hydrogen evolution reaction enhanced by surface oxidation on FCC_CoCrFeNi and Co0.35Cr0.15Fe0.2Mo0.1Ni0.2 multi-principal element alloys based on site preference" . | Applied Surface Science 672 (2024) . |
| APA | Weng, L. , Zhang, X. , Su, L. , Qian, C. , Cai, Q. , Xie, T. et al. Prediction of the catalytic mechanism of hydrogen evolution reaction enhanced by surface oxidation on FCC_CoCrFeNi and Co0.35Cr0.15Fe0.2Mo0.1Ni0.2 multi-principal element alloys based on site preference . | Applied Surface Science , 2024 , 672 . |
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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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The rotating arc plasma method, based on its unique characteristics, provides a simple, efficient, and catalyst-free approach for graphene material synthesis. This study employs molecular dynamics simulations to theoretically investigate the detailed growth process of graphene at the atomic scale using plasma. During the growth process, different radicals serve as dissociation precursors within the plasma. Simulation results indicate that the growth process of graphene clusters involves three stages: extension of carbon clusters, cyclization of carbon chains, and coalescence of clusters into sheets. Firstly, the precursor concentration affects the size of graphene clusters; increasing the precursor concentration enlarges the cluster size but also increases the likelihood of curling. Secondly, increasing the hydrogen content in the precursor can reduce the growth rate of clusters, decrease dangling bonds at the periphery of clusters, thereby slowing down cluster closure and maintaining a well-defined sheet structure. Lastly, appropriately elevating the simulation temperature can enhance the reaction rate during the simulation process without altering the reaction pathway. These research findings establish the foundation for understanding the growth mechanism of graphene. © 2024 Elsevier Inc.
Keyword ：
Graphene Graphene Molecular dynamics Molecular dynamics Plasma Plasma RDF analysis RDF analysis
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| GB/T 7714 | Dong, C. , Li, M. , Huang, Y. et al. Molecular dynamics simulation study of graphene synthesis by rotating arc plasma [J]. | Journal of Molecular Graphics and Modelling , 2024 , 133 . |
| MLA | Dong, C. et al. "Molecular dynamics simulation study of graphene synthesis by rotating arc plasma" . | Journal of Molecular Graphics and Modelling 133 (2024) . |
| APA | Dong, C. , Li, M. , Huang, Y. , Yang, H. , Wu, B. , Hong, R. . Molecular dynamics simulation study of graphene synthesis by rotating arc plasma . | Journal of Molecular Graphics and Modelling , 2024 , 133 . |
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Carrier spatial separation efficiency and active electron density are the key factors affecting photocatalytic hydrogen evolution activity. Heterojunction catalysts with fast charge separation and directed electron transport systems were successfully prepared by a synergistic modification strategy of transition metal (Co) doping and crystal plane modulation. The optimized electronic structure and enhanced reaction kinetics enabled unidirectional electron transfer. Photocatalytic results show that CdS(002)/Co-C3N4 exhibits remarkable hydrogen evolution activity (991.2 mu mol h(-1) g(-1)) in the absence of a co-catalyst, which is 37.0 and 3.4 times higher than that of C3N4 (26.8 mu mol h(-1) g(-1)) and Co-C3N4 (294.6 mu mol h(-1) g(-1)), respectively. Density functional theory (DFT) calculations indicate that the enhanced catalytic activity of CdS(002)/Co-C3N4 is attributed to the reduced electron-hole recombination rate and the increased electron density at the active site. This work provides a new idea for the design of photocatalysts with directed charge transport channels from the perspective of re-optimizing heterojunctions.
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| GB/T 7714 | Wang, Yanyun , Liang, Shuang , Zuo, Changjiang et al. Construction of a heterojunction with fast charge transport channels for photocatalytic hydrogen evolution via a synergistic strategy of Co-doping and crystal plane modulation [J]. | NANOSCALE , 2023 , 15 (11) : 5230-5240 . |
| MLA | Wang, Yanyun et al. "Construction of a heterojunction with fast charge transport channels for photocatalytic hydrogen evolution via a synergistic strategy of Co-doping and crystal plane modulation" . | NANOSCALE 15 . 11 (2023) : 5230-5240 . |
| APA | Wang, Yanyun , Liang, Shuang , Zuo, Changjiang , Fang, Hao , Dong, Guomeng , Sheng, Xiaoli et al. Construction of a heterojunction with fast charge transport channels for photocatalytic hydrogen evolution via a synergistic strategy of Co-doping and crystal plane modulation . | NANOSCALE , 2023 , 15 (11) , 5230-5240 . |
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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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Ni-rich layered lithiated transition metal oxide LiNi0.6Co0.2Mn0.2O2 (NCM622) is a promising candidate for Li-ion batteries. However, the high nickel content in NCM622 leads to significant capacity degradation during battery cycling. In this study, we investigated the effectiveness of niobium (Nb) doping in enhancing the performance of NCM622. Our findings demonstrate that Nb-doping reduces cation mixing and preserves the solid solution state of NCM622, as confirmed by calculated formation energy. Furthermore, the introduction of Nb imparts remarkable electrochemical properties to the material. Even under high-temperature and high-voltage conditions, the Nb-doped sample exhibits significantly improved cycling performance compared to the undoped sample, starting from the fifth cycle onwards. Through a combination of atomic-level mechanisms and experimental techniques, this research establishes that Nb-doping can enhance the structural stability and electrochemical properties of NCM622, providing a viable pathway for the industrial advancement of Ni-rich materials.
Keyword ：
Electrochemical properties Electrochemical properties Li-ion batteries Li-ion batteries Nb-doping Nb-doping Structural stability Structural stability
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| GB/T 7714 | Lin, Junxiong , Chen, Zhiying , Li, Minglin et al. Nb-doped NCM622 shows improved capacity under high-temperature cycling-An experimental and theoretical study [J]. | MATERIALS TODAY COMMUNICATIONS , 2023 , 36 . |
| MLA | Lin, Junxiong et al. "Nb-doped NCM622 shows improved capacity under high-temperature cycling-An experimental and theoretical study" . | MATERIALS TODAY COMMUNICATIONS 36 (2023) . |
| APA | Lin, Junxiong , Chen, Zhiying , Li, Minglin , Luo, Jing , Wu, Bo , Cao, Shan Cecilia et al. Nb-doped NCM622 shows improved capacity under high-temperature cycling-An experimental and theoretical study . | MATERIALS TODAY COMMUNICATIONS , 2023 , 36 . |
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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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