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学者姓名：吴波
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ContextThe rotating arc plasma technique for the synthesis of nitrogen-doped graphene capitalizes on the distinctive attributes of plasma, presenting a straightforward, efficient, and catalyst-free strategy for the production of nitrogen-doped graphene. However, experimental outcomes generally fail to elucidate the atomic-level mechanism behind this process. Our research utilizes molecular dynamics simulations to explore theoretically the formation of radicals during the plasma-driven reaction between methane (CH4) and nitrogen (N-2). The simulations present a complex reaction system comprising nine principal species: CH4, CH3, CN, CH2, HCN, CH, N-2, H-2 and H. Notably, HCN and CN emerge as pivotal precursors for nitrogen doping. Optimal nitrogen concentrations enhance the synthesis of these precursors, whereas excessive nitrogen suppresses the formation of C-2 species, impacting the yield of nitrogen-doped graphene. Conversely, higher methane concentrations stimulate the generation of carbon radicals, augmenting the production of HCN and CN and thus, influencing the properties of the synthesized material. This work is expected to lay a theoretical foundation for the refinement of nitrogen-doped graphene synthesis processes.MethodsIn this investigation, we employed the LAMMPS software package to explore the formation of free radicals during the methane-nitrogen reaction via molecular dynamics (MD) simulations. These simulations were conducted under an NVT ensemble, maintaining a constant temperature of 3500 K with a time step of 0.1 fs over a duration of 1000 ps. To reduce the variability and enhance the reliability of the simulation outcomes, each simulation was meticulously conducted three times under identical parameters for subsequent statistical analysis.
Keyword ：
Methane Methane Molecular Dynamics Molecular Dynamics Nitrogen gas Nitrogen gas Radicals Radicals
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| GB/T 7714 | Dong, Chuanhao , Li, Minglin , Yang, Hai et al. Plasma-driven synthesis of nitrogen-doped graphene: unveiling the reaction mechanism and kinetic insights [J]. | JOURNAL OF MOLECULAR MODELING , 2025 , 31 (2) . |
| MLA | Dong, Chuanhao et al. "Plasma-driven synthesis of nitrogen-doped graphene: unveiling the reaction mechanism and kinetic insights" . | JOURNAL OF MOLECULAR MODELING 31 . 2 (2025) . |
| APA | Dong, Chuanhao , Li, Minglin , Yang, Hai , Huang, Yanyi , Wu, Bo , Hong, Ruoyu . Plasma-driven synthesis of nitrogen-doped graphene: unveiling the reaction mechanism and kinetic insights . | JOURNAL OF MOLECULAR MODELING , 2025 , 31 (2) . |
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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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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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In the preparation of Sn-Pb alloyed perovskite, a large amount of stannous fluoride (SnF2) additive is often employed to inhibit the oxidation of Sn2+ ions. However, excessive SnF2 deteriorates quality of the film, photoelectric conversion efficiency (PCE) and stability of the device. Therefore, the development of new antioxidants at low doses is essential to achieve high-performance Sn-Pb alloyed perovskite solar cells. In this study, a two-step process was used to prepare Sn-Pb alloyed perovskite film. In the first step, low-dose stannous iso-octanoate (SnOct2) was introduced to replace SnF2 to inhibit the oxidation of Sn2+. This study showed that the additive could improve the crystallization quality of the film, and the average grain size of the film with SnOct2 could reach 850 nm while the amount of grain boundaries was reduced. The film with the addition of SnOct2 still contained 93.5% Sn2+ after storage for 7 d in the glove box. And due to the excellent oxidation resistance of SnOct2, the device with the additional SnOct2 had a lower defect state density, which was reduced from 7.20×1015 to 4.74×1015 cm–3, inhibiting the non-radiative recombination. In addition, SnOct2 improved the surface energy levels of perovskite films. Finally, PCE of Sn-Pb alloyed perovskite cell supplemented with 0.030 mmol SnOct2 reached 17.25%, superior to that of device supplemented with 0.10 mmol SnF2 (11.63%). After storage in nitrogen for 50 d, more than 70% of initial PCE was still preserved. © 2024 Science Press. All rights reserved.
Keyword ：
additive engineering additive engineering Sn-Pb alloyed perovskite Sn-Pb alloyed perovskite solar cell solar cell stability stability two-step method two-step method
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| GB/T 7714 | Wang, Y. , Xiong, H. , Huang, X. et al. Regulation of Low-dose Stannous Iso-octanoate for Two-step Prepared Sn-Pb Alloyed Perovskite Solar Cells; [低剂量异辛酸亚锡调控两步法制备 Sn-Pb 混合钙钛矿太阳能电池] [J]. | Journal of Inorganic Materials , 2024 , 39 (12) : 1339-1347 . |
| MLA | Wang, Y. et al. "Regulation of Low-dose Stannous Iso-octanoate for Two-step Prepared Sn-Pb Alloyed Perovskite Solar Cells; [低剂量异辛酸亚锡调控两步法制备 Sn-Pb 混合钙钛矿太阳能电池]" . | Journal of Inorganic Materials 39 . 12 (2024) : 1339-1347 . |
| APA | Wang, Y. , Xiong, H. , Huang, X. , Jiang, L. , Wu, B. , Li, J. et al. Regulation of Low-dose Stannous Iso-octanoate for Two-step Prepared Sn-Pb Alloyed Perovskite Solar Cells; [低剂量异辛酸亚锡调控两步法制备 Sn-Pb 混合钙钛矿太阳能电池] . | Journal of Inorganic Materials , 2024 , 39 (12) , 1339-1347 . |
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The cell structures and mechanical properties (i.e., hardness, Young's modulus, shear modulus, and Poisson's ratio) of (Hf0.2Zr0.2Ti0.2Nb0.2Ta0.2)C (HEC) and (Hf0.2Zr0.2Ti0.2Nb0.2Ta0.2)N (HEN) high-entropy ceramics were simulated by special quasi-random structure (SQS) and general random structure (GRS) with atomic occupation preference based on the first-principles density functional theory. The results show that compared to SQS, the cell structure constructed by GRS is more realistic, which is verified via scanning electron microscopy, high resolution transmission electron microscopy and energy dispersive spectroscopy. The mechanical properties simulated by GRS were also determined by microhardness and dynamic elastic modulus testers. The hardness, Young's modulus，shear modulus and Poisson's ratio predicted by GRS are 23.07 GPa, 449.71 GPa, 183.28 and 0.227 for HEC and 22.96 GPa, 413.71 GPa, 162.47 and 0.241 for HEN, which are in a reasonable agreement with the measured results (i.e., 22.05 ± 0.32 GPa, 433 ± 12 GPa, 172 ± 18 GPa, 0.21 for HEC and 22.12 ± 0.13 GPa, 372 ± 23 GPa, 158 ± 11 GPa, 0.23 for HEN). This work can provide a promising reference for preparing high-entropy non-oxide ceramics via the prediction. © 2024 The Authors
Keyword ：
Atoms Atoms Biomechanics Biomechanics Computation theory Computation theory Density functional theory Density functional theory Density (specific gravity) Density (specific gravity) Elastic moduli Elastic moduli Energy dispersive spectroscopy Energy dispersive spectroscopy Entropy Entropy Hafnium compounds Hafnium compounds Hardness Hardness High resolution transmission electron microscopy High resolution transmission electron microscopy Niobium compounds Niobium compounds Poisson ratio Poisson ratio Scanning electron microscopy Scanning electron microscopy Shear strain Shear strain Structural properties Structural properties Titanium compounds Titanium compounds
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| GB/T 7714 | Song, Wuyang , Lu, Youjun , Wang, Chuyun et al. Atomic arrangement and mechanical properties of high-entropy nonoxide ceramics simulated via location preference-based disordered random structure [J]. | Journal of Alloys and Compounds , 2024 , 1002 . |
| MLA | Song, Wuyang et al. "Atomic arrangement and mechanical properties of high-entropy nonoxide ceramics simulated via location preference-based disordered random structure" . | Journal of Alloys and Compounds 1002 (2024) . |
| APA | Song, Wuyang , Lu, Youjun , Wang, Chuyun , Xu, Jiahao , Liu, Xiang , Ma, Bo et al. Atomic arrangement and mechanical properties of high-entropy nonoxide ceramics simulated via location preference-based disordered random structure . | Journal of Alloys and Compounds , 2024 , 1002 . |
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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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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 cell structures and mechanical properties (i.e., hardness, Young 's modulus, shear modulus, and Poisson 's ratio) of (Hf 0.2 Zr 0.2 Ti 0.2 Nb 0.2 Ta 0.2 )C (HEC) and (Hf 0.2 Zr 0.2 Ti 0.2 Nb 0.2 Ta 0.2 )N (HEN) high-entropy ceramics were simulated by special quasi-random structure (SQS) and general random structure (GRS) with atomic occupation preference based on the first-principles density functional theory. The results show that compared to SQS, the cell structure constructed by GRS is more realistic, which is verified via scanning electron microscopy, high resolution transmission electron microscopy and energy dispersive spectroscopy. The mechanical properties simulated by GRS were also determined by microhardness and dynamic elastic modulus testers. The hardness, Young 's modulus ,shear modulus and Poisson 's ratio predicted by GRS are 23.07 GPa, 449.71 GPa, 183.28 and 0.227 for HEC and 22.96 GPa, 413.71 GPa, 162.47 and 0.241 for HEN, which are in a reasonable agreement with the measured results (i.e., 22.05 +/- 0.32 GPa, 433 +/- 12 GPa, 172 +/- 18 GPa, 0.21 for HEC and 22.12 +/- 0.13 GPa, 372 +/- 23 GPa, 158 +/- 11 GPa, 0.23 for HEN). This work can provide a promising reference for preparing high-entropy non-oxide ceramics via the prediction.
Keyword ：
Atomic site occupation Atomic site occupation High-entropy ceramics High-entropy ceramics Materials computation Materials computation Mechanical property Mechanical property
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| GB/T 7714 | Song, Wuyang , Lu, Youjun , Wang, Chuyun et al. Atomic arrangement and mechanical properties of high-entropy nonoxide ceramics simulated via location preference-based disordered random structure [J]. | JOURNAL OF ALLOYS AND COMPOUNDS , 2024 , 1002 . |
| MLA | Song, Wuyang et al. "Atomic arrangement and mechanical properties of high-entropy nonoxide ceramics simulated via location preference-based disordered random structure" . | JOURNAL OF ALLOYS AND COMPOUNDS 1002 (2024) . |
| APA | Song, Wuyang , Lu, Youjun , Wang, Chuyun , Xu, Jiahao , Liu, Xiang , Ma, Bo et al. Atomic arrangement and mechanical properties of high-entropy nonoxide ceramics simulated via location preference-based disordered random structure . | JOURNAL OF ALLOYS AND COMPOUNDS , 2024 , 1002 . |
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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.
Keyword ：
Graphene Graphene Molecular dynamics Molecular dynamics Plasma Plasma RDF analysis RDF analysis
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| GB/T 7714 | Dong, Chuanhao , Li, Minglin , Huang, Yanyi et al. Molecular dynamics simulation study of graphene synthesis by rotating arc plasma [J]. | JOURNAL OF MOLECULAR GRAPHICS & MODELLING , 2024 , 133 . |
| MLA | Dong, Chuanhao et al. "Molecular dynamics simulation study of graphene synthesis by rotating arc plasma" . | JOURNAL OF MOLECULAR GRAPHICS & MODELLING 133 (2024) . |
| APA | Dong, Chuanhao , Li, Minglin , Huang, Yanyi , Yang, Hai , Wu, Bo , Hongd, Ruoyu . Molecular dynamics simulation study of graphene synthesis by rotating arc plasma . | JOURNAL OF MOLECULAR GRAPHICS & MODELLING , 2024 , 133 . |
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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 Co 0.35 Cr 0.15 Fe 0.2 Mo 0.1 Ni 0.2 MPEAs on HER performance through first-principles calculations. The ordering behaviors of MPEAs were described using L12_AuCu3 2 _AuCu 3 sub- lattice 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 over- potentials, 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.
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, Liangji , Zhang, Xiaoqiong , Su, Longju 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, Liangji 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, Liangji , Zhang, Xiaoqiong , Su, Longju , Qian, Cheng , Cai, Qi , Xie, Tianliang 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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