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In vitro evaluation of the selective cytotoxicity and genotoxicity of three synthetic ortho-nitrobenzyl derivatives in human cancer cell lines, with and without metabolic activation. 体外评估三种合成的原硝基苄基衍生物在人类癌细胞系中的选择性细胞毒性和遗传毒性(有无代谢活化)。
IF 2.1 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-01 Epub Date: 2023-03-08 DOI: 10.1080/01480545.2023.2184478
Júlia Teixeira De Oliveira, Kimberly Brito Tecchio, Marcela Silva Lopes, Silmara Nunes Andrade, Rosy Iara Maciel De Azambuja Ribeiro, Fernando De Pilla Varotti, Renata Barbosa De Oliveira, Gustavo Henrique Ribeiro Viana, Vanessa J Da Silva Vieira Dos Santos, Fabio Vieira Dos Santos

Although the presence of nitro groups in chemicals can be recognized as structural alerts for mutagenicity and carcinogenicity, nitroaromatic compounds have attracted considerable interest as a class of agents that can serve as source of potential new anticancer agents. In the present study, the in vitro cytotoxicity, genotoxicity, and mutagenicity of three synthetic ortho-nitrobenzyl derivatives (named ON-1, ON-2 and ON-3) were evaluated by employing human breast and ovarian cancer cell lines. A series of biological assays was carried out with and without metabolic activation. Complementarily, computational predictions of the pharmacokinetic properties and druglikeness of the compounds were performed in the Swiss ADME platform. The MTT assay showed that the compounds selectively affected selectively the cell viability of cancer cells in comparison with a nontumoral cell line. Additionally, the metabolic activation enhanced cytotoxicity, and the compounds affected cell survival, as demonstrated by the clonogenic assay. The comet assay, the cytokinesis-block micronucleus assay, and the immunofluorescence of the γ-H2AX foci formation assay have that the compounds caused chromosomal damage to the cancer cells, with and without metabolic activation. The results obtained in the present study showed that the compounds assessed were genotoxic and mutagenic, inducing double-strand breaks in the DNA structure. The high selectivity indices observed for the compounds ON-2 and ON-3, especially after metabolic activation with the S9 fraction, must be highlighted. These experimental biological results, as well as the theoretical properties predicted for the compounds have shown that they are promising anticancer candidates to be exploited in additional studies.

虽然化学品中硝基的存在被认为是致突变性和致癌性的结构警报,但硝基芳香族化合物作为一类可作为潜在新抗癌剂来源的制剂引起了人们的极大兴趣。本研究采用人类乳腺癌和卵巢癌细胞系,评估了三种合成的原硝基苄基衍生物(分别命名为 ON-1、ON-2 和 ON-3)的体外细胞毒性、遗传毒性和致突变性。在进行和不进行新陈代谢活化的情况下,进行了一系列生物学测定。此外,还在瑞士 ADME 平台上对化合物的药代动力学特性和药物亲和性进行了计算预测。MTT 试验表明,与非肿瘤细胞系相比,这些化合物能选择性地影响癌细胞的活力。此外,新陈代谢活化增强了细胞毒性,化合物影响了细胞存活,这在克隆生成试验中得到了证明。彗星试验、细胞分裂阻滞微核试验和免疫荧光γ-H2AX 病灶形成试验表明,无论是否有代谢活化,化合物都会对癌细胞造成染色体损伤。本研究的结果表明,所评估的化合物具有基因毒性和致突变性,可诱导 DNA 结构中的双链断裂。必须强调的是,ON-2 和 ON-3 化合物的选择性指数很高,特别是在用 S9 馏分进行代谢活化后。这些生物学实验结果以及对这些化合物的理论特性预测表明,它们是很有希望的抗癌候选化合物,可以在其他研究中加以利用。
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引用次数: 0
IGWO-VINC Algorithm Applied to MPPT Strategy for PV System IGWO-VINC 算法应用于光伏系统的 MPPT 策略
IF 3.2 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-05-27 DOI: 10.1155/2024/1664320
Guoping Lei, Chang Yan, Li Cai, Chao He, Nina Dai, Shenghao Li, Jing Liu
As a kind of inexhaustible renewable energy, solar energy is popular, and photovoltaic power generation has been paid attention to by all circles. However, determining the global maximum power point (GMPP) is difficult under external ambient temperature and light intensity change, and MPPT control technology becomes the key to research. Fast, accurate, and stable GMPP capture has become a hot research problem in PV power generation systems. The GWO algorithm incorporating the Levy flight function and the INC using the vertex as the dividing point with different step sizes on the left and right sides are combined and applied to the MPPT control strategy of PV systems. The global search is completed by IGWO first, and then the exact search is completed by the improved INC when it is close to the global optimum. The final tracking accuracy is above 99%, and compared with the GWO, INC, and ICS-IP&O algorithms, respectively, in the case of abrupt changes, the tracking time is accelerated by 0.021 s on average. The oscillation amplitude is smaller, and the voltage is more stable.
作为一种取之不尽、用之不竭的可再生能源,太阳能备受青睐,光伏发电也受到各界关注。然而,在外界环境温度和光照强度变化的情况下,全局最大功率点(GMPP)的确定十分困难,MPPT 控制技术成为研究的关键。快速、准确、稳定地捕捉 GMPP 已成为光伏发电系统的研究热点。结合列维飞行函数的 GWO 算法和以顶点为分割点、左右两侧步长不同的 INC 算法,将其应用于光伏系统的 MPPT 控制策略。首先由 IGWO 完成全局搜索,然后在接近全局最优时由改进的 INC 完成精确搜索。最终跟踪精度在 99% 以上,与 GWO、INC 和 ICS-IP&O 算法相比,在突变情况下,跟踪时间平均加快了 0.021 s。振荡幅度更小,电压更稳定。
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引用次数: 0
Enhancing CsSn0.5Ge0.5I3 Perovskite Solar Cell Performance via Cu2O Hole Transport Layer Integration 通过整合 Cu2O 孔传输层提高 CsSn0.5Ge0.5I3 Perovskite 太阳能电池的性能
IF 3.2 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-04-30 DOI: 10.1155/2024/8859153
Abu Rayhan, M. A. Khan, Md. Rabiul Islam
Perovskite solar cells (PSCs) have emerged as a promising alternative to traditional silicon solar cells due to their low cost of fabrication and high power conversion efficiency (PCE). The utilization of lead halide perovskites as absorber layers in perovskite solar cells has been impeded by two major issues: lead poisoning and stability concerns. These hindrances have greatly impeded the industrialization of this cutting-edge technology. In light of the harmful effects of lead in perovskite solar cells, researchers have shifted their attention to exploring lead-free metal halide perovskites. However, the present alternatives to lead-based perovskite exhibit poor performance, thus prompting further inquiry into this matter. The primary objective of this research is to investigate the use of Cu<sub>2</sub>O as a hole transport layer in combination with lead-free metal halide perovskite (CsSn<sub>0.5</sub>Ge<sub>0.5</sub>I<sub>3</sub>) to achieve superior performance. Through meticulous experimentation, the suggested model has achieved outstanding results by optimizing several key variables. These variables include the thickness of the absorber layer (CsSn<sub>0.5</sub>Ge<sub>0.5</sub>I<sub>3</sub>), defect density, and doping densities, as well as the back contact work function and the operating temperature associated with each layer. The proposed FTO/PC<sub>60</sub>BM/CsSn<sub>0.5</sub>Ge<sub>0.5</sub>I<sub>3</sub>/Cu<sub>2</sub>O/Au solar cell structure surpassed prior configurations by comprehensively examining key aspects such as absorber layer thickness and defect density, doping densities, and back contact work. The structure has been also compared with multiple electron transport elements and concluded that the proposed model functions superior due to the use of PC<sub>60</sub>BM as an electron transport layer and it has an improved electron extraction procedure. Finally, the proposed model has achieved the optimized values as <svg height="11.9087pt" style="vertical-align:-3.2728pt" version="1.1" viewbox="-0.0498162 -8.6359 12.9366 11.9087" width="12.9366pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g><g transform="matrix(.0091,0,0,-0.0091,5.031,3.132)"></path></g><g transform="matrix(.0091,0,0,-0.0091,8.444,3.132)"></path></g></svg> of 31.56 mA/cm<sup>-2</sup>, <svg height="11.9087pt" style="vertical-align:-3.2728pt" version="1.1" viewbox="-0.0498162 -8.6359 16.5616 11.9087" width="16.5616pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.332,3.132)"></path></g><g transform="matrix(.0091,0,0,-0.0091,12.055,3.132)"><use xlink:href="#g190-100"></use></g></svg> of 1.12 V, FF of 81.47%, and PCE of 27.72%. As a consequence of this research, the investigated structure may be an excellent contender for the eventual creation of lead-fre
由于制造成本低、功率转换效率高(PCE),过氧化物太阳能电池(PSCs)已成为传统硅太阳能电池的一种有前途的替代品。利用卤化铅包晶石作为包晶石太阳能电池的吸收层一直受到两大问题的阻碍:铅中毒和稳定性问题。这些障碍极大地阻碍了这一尖端技术的产业化。鉴于铅在包晶体太阳能电池中的有害影响,研究人员已将注意力转移到无铅金属卤化物包晶体的探索上。然而,目前铅基过氧化物的替代品性能不佳,因此促使人们进一步研究这一问题。本研究的主要目的是研究如何将 Cu2O 作为空穴传输层与无铅金属卤化物包晶石(CsSn0.5Ge0.5I3)结合使用,以实现更优越的性能。通过细致的实验,所建议的模型通过优化几个关键变量取得了卓越的成果。这些变量包括吸收层(CsSn0.5Ge0.5I3)的厚度、缺陷密度和掺杂密度,以及与各层相关的背接触功函数和工作温度。通过对吸收层厚度和缺陷密度、掺杂密度和背接触功等关键方面的全面研究,所提出的 FTO/PC60BM/CsSn0.5Ge0.5I3/Cu2O/Au 太阳能电池结构超越了之前的配置。该结构还与多种电子传输元件进行了比较,得出的结论是,由于使用了 PC60BM 作为电子传输层,而且改进了电子提取程序,因此所提出的模型功能更优越。最后,所提出的模型达到了 31.56 mA/cm-2、1.12 V、81.47% FF 和 27.72% PCE 的优化值。作为这项研究的成果,所研究的结构可能是最终利用过氧化物制造无铅太阳能电池的最佳竞争者。
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引用次数: 0
Investigation of the Performance of a Sb2S3-Based Solar Cell with a Hybrid Electron Transport Layer (h-ETL): A Simulation Approach Using SCAPS-1D Software 带有混合电子传输层 (h-ETL) 的基于 Sb2S3 的太阳能电池性能研究:使用 SCAPS-1D 软件的模拟方法
IF 3.2 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-04-08 DOI: 10.1155/2024/5188636
Pierre Gérard Darel Kond Ngue, Ariel Teyou Ngoupo, Aimé Magloire Ntouga Abena, François Xavier Abomo Abega, Jean-Marie Bienvenu Ndjaka
In order to reduce current leakage and improve electron transfer in solar cells, charge transport layers (CTL), mainly hybrid electron transport layers (<i>h</i>-ETL), are considered as a solution. In this research contribution, computational analysis using SCAPS-1D software is performed to explore the output photovoltaic parameters of a Sb<sub>2</sub>S<sub>3</sub>-based solar cell with <i>h</i>-ETL. No theoretical works on this configuration have been previously reported. The main objectives of the present work are to propose a <i>h</i>-ETL with good band alignment with the Sb<sub>2</sub>S<sub>3</sub> absorber, high transparency, and Cd free; to mitigate the instability and cost issues associated with using Spiro-OMeTAD HTL; and to optimize the solar cell. Thus, we calibrated the <span><svg height="10.5647pt" style="vertical-align:-1.928801pt" version="1.1" viewbox="-0.0498162 -8.6359 5.99765 10.5647" width="5.99765pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g></svg>-</span><svg height="8.8423pt" style="vertical-align:-0.2064009pt" version="1.1" viewbox="-0.0498162 -8.6359 9.35121 8.8423" width="9.35121pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g></svg> characteristics and electrical parameters of the FTO/(ZnO/TiO<sub>2</sub>)/Sb<sub>2</sub>S<sub>3</sub>/Spiro-OMeTAD/Au solar cell by numerical simulation and compared them with those of the experiment. Subsequently, our simulations show that to replace the TiO<sub>2</sub> ETL used in the experiment and to form the <i>h</i>-ETL with ZnO, IGZO is found to be a good candidate. It has better band alignment with the Sb<sub>2</sub>S<sub>3</sub> absorber than TiO<sub>2</sub> ETL, which reduces the trap states at the ETL/Sb<sub>2</sub>S<sub>3</sub> interface; it has high transparency due to its wide bandgap; and an intense electric field is generated at the IGZO/Sb<sub>2</sub>S<sub>3</sub> interface, which reduces the recombination phenomenon at this interface. MoO<sub>3</sub>, MASnBr<sub>3</sub>, Cu<sub>2</sub>O, CuI, and CuSCN HTL were also tested to replace the Spiro-OMeTAD HTL. Simulation results show that the cell with MoO<sub>3</sub> HTL achieves higher performance due to its high hole mobility and high quantum efficiency in the visible region; it also allows the solar cell to have better thermal stability (<span><svg height="9.10327pt" style="vertical-align:-0.3499298pt" version="1.1" viewbox="-0.0498162 -8.75334 27.887 9.10327" width="27.887pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g><g transform="matrix(.013,0,0,-0.013,7.917,0)"></path></g><g transform="matrix(.013,0,0,-0.013,20.256,0)"></path></g></svg><span></span><svg height="9.10327pt" style="vertical-align:-0.3499298pt" version="1.1" viewbox="31.4691838 -8.75334 29.553 9.1
为了减少太阳能电池中的漏电流并改善电子传输,电荷传输层(CTL),主要是混合电子传输层(h-ETL)被认为是一种解决方案。在这项研究成果中,使用 SCAPS-1D 软件进行了计算分析,探讨了基于 Sb2S3 的混合电子传输层太阳能电池的光伏输出参数。此前还没有关于这种配置的理论研究报告。本研究的主要目的是提出一种与 Sb2S3 吸收体具有良好带对准、高透明度和无镉的 h-ETL;缓解与使用 Spiro-OMeTAD HTL 相关的不稳定性和成本问题;以及优化太阳能电池。因此,我们通过数值模拟校准了 FTO/(ZnO/TiO2)/Sb2S3/Spiro-OMeTAD/Au 太阳能电池的 - 特性和电气参数,并与实验结果进行了比较。随后,我们的模拟结果表明,要取代实验中使用的 TiO2 ETL 并与 ZnO 形成 h-ETL,IGZO 是一个很好的候选材料。与 TiO2 ETL 相比,IGZO 与 Sb2S3 吸收体的能带排列更好,这就减少了 ETL/Sb2S3 界面的陷阱态;IGZO 的宽带隙使其具有高透明度;IGZO/Sb2S3 界面会产生强电场,这就减少了该界面的重组现象。还测试了 MoO3、MASnBr3、Cu2O、CuI 和 CuSCN HTL,以取代 Spiro-OMeTAD HTL。模拟结果表明,采用 MoO3 HTL 的电池由于在可见光区域具有高空穴迁移率和高量子效率,因此性能更高;与采用 Spiro-OMeTAD HTL 的电池相比,它还能使太阳能电池具有更好的热稳定性(%/K)。此外,还对这些替代后可提高太阳能电池效率()的参数进行了优化。特别是对 Sb2S3 吸收层参数(厚度、缺陷密度和掺杂)、ETL 和 HTL 层厚度、h-ETL/Sb2S3 接口缺陷密度以及串联和并联电阻进行了优化。最后,通过将高性能和热稳定性相结合,结果表明太阳能电池的热稳定性取决于背触点类型;因此,在所研究的背触点中,镍(Ni)兼具高性能和更好的热稳定性。经过这些改进,基于 Sb2S3 的太阳能电池的效率从 5.08%(毫安/平方厘米、电压和百分比)提高到 15.43%(毫安/平方厘米、电压和百分比)。本研究提出了一种优化串联太阳能电池 Sb2S3 上子电池的方法。
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引用次数: 0
Maximizing Conversion Efficiency: A Numerical Analysis on P+ a-SiC/i Interface/n-Si Heterojunction Solar Cells with AMPS-1D 转换效率最大化:采用 AMPS-1D 的 P+ a-SiC/i 接口/n-Si 异质结太阳能电池的数值分析
IF 3.2 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-03-25 DOI: 10.1155/2024/6846310
Md. Feroz Ali, Md. Faruk Hossain, Md. Alamgir Hossain
In this study, a heterojunction (P<sup>+</sup> a-SiC/i intrinsic/n-Si) solar cell has been examined and characterized using the Analysis of Microelectronics and Photonic Structures (AMPS-1D) simulator. In this heterojunction solar cell, an intrinsic layer is imposed to enhance the efficiency and performance. The optimum efficiency of 36.52% (<span><svg height="8.73137pt" style="vertical-align:-0.2063904pt" version="1.1" viewbox="-0.0498162 -8.52498 31.462 8.73137" width="31.462pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g><g transform="matrix(.013,0,0,-0.013,7.873,0)"></path></g><g transform="matrix(.013,0,0,-0.013,14.621,0)"></path></g><g transform="matrix(.013,0,0,-0.013,23.831,0)"></path></g></svg><span></span><svg height="8.73137pt" style="vertical-align:-0.2063904pt" version="1.1" viewbox="35.0441838 -8.52498 28.157 8.73137" width="28.157pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,35.094,0)"></path></g><g transform="matrix(.013,0,0,-0.013,41.334,0)"></path></g><g transform="matrix(.013,0,0,-0.013,44.298,0)"></path></g><g transform="matrix(.013,0,0,-0.013,50.54,0)"><use xlink:href="#g113-50"></use></g><g transform="matrix(.013,0,0,-0.013,56.78,0)"></path></g></svg></span> V, <span><svg height="10.7539pt" style="vertical-align:-2.22892pt" version="1.1" viewbox="-0.0498162 -8.52498 25.969 10.7539" width="25.969pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g><g transform="matrix(.013,0,0,-0.013,4.277,0)"></path></g><g transform="matrix(.013,0,0,-0.013,9.152,0)"><use xlink:href="#g190-100"></use></g><g transform="matrix(.013,0,0,-0.013,18.338,0)"><use xlink:href="#g117-34"></use></g></svg><span></span><svg height="10.7539pt" style="vertical-align:-2.22892pt" version="1.1" viewbox="29.5511838 -8.52498 34.42 10.7539" width="34.42pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,29.601,0)"></path></g><g transform="matrix(.013,0,0,-0.013,35.841,0)"><use xlink:href="#g113-56"></use></g><g transform="matrix(.013,0,0,-0.013,42.083,0)"><use xlink:href="#g113-47"></use></g><g transform="matrix(.013,0,0,-0.013,45.047,0)"></path></g><g transform="matrix(.013,0,0,-0.013,51.287,0)"><use xlink:href="#g113-49"></use></g><g transform="matrix(.013,0,0,-0.013,57.527,0)"></path></g></svg></span> mA/cm<sup>2</sup>, and <span><svg height="8.73137pt" style="vertical-align:-0.2063904pt" version="1.1" viewbox="-0.0498162 -8.52498 25.068 8.73137" width="25.068pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g><g transform="matrix(.013,0,0,-0.013,6.877,0)"><use xlink:href="#g190-71"></use></g><g transform="matrix(.013,0,0,-0.013,17.437,0)"><use xlink:href="#g117-34"></use>
本研究使用微电子和光子结构分析(AMPS-1D)模拟器对异质结(P+ a-SiC/i 本征/n-Si)太阳能电池进行了研究和表征。在这种异质结太阳能电池中,施加了本征层以提高效率和性能。利用本征层实现了 36.52% 的最佳效率(V、mA/cm2 和)。此外,还观察了不含本征层的太阳能电池。在这种情况下,观察到的最高效率为 2.378%,非常低。此外,还研究了带有电子阻挡层(EBL)和缺陷层的异质结太阳能电池。在这种情况下,模拟结果显示效率(34.357%)比前一种低。本研究论文介绍了一种优化的异质结太阳能电池模型,该模型通过增强本征层来提高效率。所提出的设计在其理论框架中显示了巨大的前景。展望未来,该设计可在实验室环境中实现,并有可能扩大应用范围。
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引用次数: 0
Rapid Thermal Processing and Improved Photocatalysis of Bi2O3-BaTiO3 Heterojunction 快速热加工和改进 Bi2O3-BaTiO3 异质结的光催化性能
IF 3.2 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-03-20 DOI: 10.1155/2024/3777201
Lina Bing, Wei Wu, Zhenjiang Shen
Bi2O3-BaTiO3 heterojunction with high photocatalysis efficiency was directly synthesized by rapid thermal processing (RTP). Bi2O3 and BaTiO3 were mixed in ratio and treated by RTP and conventional thermal processing (CTP), respectively. RTP samples have obvious Bi2O3 diffraction peaks, while CTP samples show pure BaTiO3 tetragonal perovskite. More small particles and layered existed in RTP samples. Photodegradation of MB solutions shows that RTP can promote photocatalytic efficiency. Its main lies in the following points: RTP can remove grain boundary defects by strengthening the bond grains; RTP can limit the solution region of the two substances to a certain range to get the best built-in electric field width; and RTP can strengthen the tetragonal BaTiO3 phase to hasten ion movement. Therefore, RTP can achieve much higher photocatalytic efficiency by improving the build heterojunction. This work provides a direct and efficient route to get improvement and high performance of heterojunction.
通过快速热处理(RTP)直接合成了具有高光催化效率的Bi2O3-BaTiO3异质结。将 Bi2O3 和 BaTiO3 按比例混合,分别用 RTP 和传统热处理(CTP)方法处理。RTP 样品具有明显的 Bi2O3 衍射峰,而 CTP 样品则显示出纯正的 BaTiO3 四方包晶。RTP 样品中存在更多的小颗粒和分层。甲基溴溶液的光降解表明,RTP 可以提高光催化效率。其主要表现在以下几点:RTP 可以通过强化结合晶粒来消除晶界缺陷;RTP 可以将两种物质的溶液区域限制在一定范围内,以获得最佳的内置电场宽度;RTP 可以强化 BaTiO3 的四方相,加速离子移动。因此,RTP 可以通过改善构建异质结来实现更高的光催化效率。这项工作为改善异质结的性能提供了一条直接而有效的途径。
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引用次数: 0
Strongly Bound Frenkel Excitons on TiO2 Nanoparticles: An Evolutionary and DFT Approach 二氧化钛纳米粒子上的强结合 Frenkel 激子:演化和 DFT 方法
IF 3.2 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-02-21 DOI: 10.1155/2024/4014216
Oscar Olvera-Neria, Raúl García-Cruz, Julio Gonzalez-Torres, Luz María García-Cruz, Jean Luis Castillo-Sánchez, Enrique Poulain
An evolutionary algorithm was employed to locate the global minimum of <svg height="12.5794pt" style="vertical-align:-3.29107pt" version="1.1" viewbox="-0.0498162 -9.28833 40.3374 12.5794" width="40.3374pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g><g transform="matrix(.013,0,0,-0.013,4.498,0)"></path></g><g transform="matrix(.013,0,0,-0.013,12.31,0)"></path></g><g transform="matrix(.013,0,0,-0.013,15.837,0)"></path></g><g transform="matrix(.0091,0,0,-0.0091,25.585,3.132)"></path></g><g transform="matrix(.013,0,0,-0.013,30.531,0)"></path></g><g transform="matrix(.0091,0,0,-0.0091,35.029,3.132)"></path></g></svg> nanoparticles with <span><svg height="8.55521pt" style="vertical-align:-0.2063904pt" version="1.1" viewbox="-0.0498162 -8.34882 17.789 8.55521" width="17.789pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g><g transform="matrix(.013,0,0,-0.013,10.158,0)"></path></g></svg><span></span><span><svg height="8.55521pt" style="vertical-align:-0.2063904pt" version="1.1" viewbox="21.3711838 -8.34882 25.728 8.55521" width="25.728pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,21.421,0)"></path></g><g transform="matrix(.013,0,0,-0.013,27.661,0)"></path></g><g transform="matrix(.013,0,0,-0.013,34.446,0)"><use xlink:href="#g113-51"></use></g><g transform="matrix(.013,0,0,-0.013,40.686,0)"></path></g></svg>.</span></span> More than 61,000 structures were calculated with a semiempirical method and reoptimized using density functional theory. The exciton binding energy of TiO<sub>2</sub> nanoparticles was determined through the fundamental and optical band gap. Frenkel exciton energy scales as <span><svg height="14.7729pt" style="vertical-align:-3.181499pt" version="1.1" viewbox="-0.0498162 -11.5914 50.365 14.7729" width="50.365pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.943,3.132)"></path></g><g transform="matrix(.013,0,0,-0.013,15.987,0)"><use xlink:href="#g113-41"></use></g><g transform="matrix(.013,0,0,-0.013,20.485,0)"></path></g><g transform="matrix(.013,0,0,-0.013,25.41,0)"></path></g><g transform="matrix(.013,0,0,-0.013,34.604,0)"><use xlink:href="#g113-42"></use></g><g transform="matrix(.013,0,0,-0.013,42.734,0)"><use xlink:href="#g117-34"></use></g></svg><span></span><svg height="14.7729pt" style="vertical-align:-3.181499pt" version="1.1" viewbox="53.9471838 -11.5914 27.042 14.7729" width="27.042pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,53.997,0)"></path></g><g transform="matrix(.013,0,0,-0.013,60.237,0)"></path></g><g transform="matrix(.013,0,0,-0.013,63.201,0)"><use xlink:href="#g113-49"></use>
采用进化算法找出了具有......和......的纳米粒子的全局最小值。使用半经验方法计算了 61,000 多种结构,并使用密度泛函理论进行了重新优化。通过基带隙和光带隙确定了二氧化钛纳米粒子的激子结合能。Frenkel 激子能量的刻度为 ,因此,对于约 1.4 nm 的纳米粒子,强结合激子的能量为 0.132-1.2 eV。虽然激子能量随系统尺寸的增大而降低,但这些紧密结合的 Frenkel 激子会抑制光生电荷载流子的分离,使其难以应用于光催化和光伏设备,并对最小粒径提出了要求。相比之下,金红石的激子结合能为 4 meV,其中 Wannier 激子能的尺度为 。此外,根据玻尔半径,块状二氧化钛中的万尼尔激子是分散的:锐钛型为 3.9 纳米,金红石型为 7.7 纳米。
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引用次数: 0
ZnO/NiO Nanocomposite with Enhanced Photocatalytic H2 Production 具有增强型光催化制氢功能的氧化锌/氧化镍纳米复合材料
IF 3.2 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-02-15 DOI: 10.1155/2024/2676368
Muhammad Hashim, Muhammad Usman, Sohail Ahmad, Rasool Shah, Atizaz Ali, Naveed Ur Rahman
Inorganic photocatalytic materials exhibiting a highly efficient response to ultraviolet-visible light spectrum have become a subject of widespread global interest. They offer a substantial prospect for generating green energy and mitigating water pollution. Zinc oxide (ZnO), among various semiconductors, proves advantageous for water-splitting applications due to its elevated reactivity, chemical stability, and nontoxic nature. However, its efficacy as a photocatalyst is hindered by limited light absorption capacity and swift charge carrier recombination. To improve charge separation and enhance responsiveness to ultraviolet-visible light photocatalysis, the formation of a heterojunction with another suitable semiconductor is beneficial. Thus, we employed hydrothermal route for the synthesis of the samples, which is a high-pressure method. The formations of ZnO/NiO heterostructures were revealed by scanning electron microscopy, X-ray diffraction analysis, energy-dispersive X-ray spectroscopy, and Fourier transform infrared spectroscopy. The nanocomposites were discovered to have a substantially higher photocatalytic activity for the generation of H2. The H2 production rates show that ZnO (i.e., 168.91 molg-1 h-1) exhibits good H2 production rates as compared to NiO (i.e., 135.74 molg-1 h-1). The best production rates were observed for ZN-30 (i.e., 247.56 molg-1 h-1) which is 1.46 times greater than ZnO and 1.82 times greater than NiO. This enhanced photocatalytic activity for ZN-30 is because of the good electron-hole pair separation due to the formation of depletion layer, suppression of fast charge recombination, and overcoming resistance corrosion.
无机光催化材料对紫外-可见光光谱具有高效响应,已成为全球广泛关注的主题。它们为产生绿色能源和减轻水污染提供了广阔的前景。在各种半导体中,氧化锌(ZnO)因其较高的反应活性、化学稳定性和无毒性,在水分离应用中具有优势。然而,其作为光催化剂的功效却因有限的光吸收能力和快速的电荷载流子重组而受到阻碍。为了改善电荷分离,提高对紫外-可见光光催化的响应能力,与另一种合适的半导体形成异质结是有益的。因此,我们采用了高压水热法合成样品。扫描电子显微镜、X 射线衍射分析、能量色散 X 射线光谱和傅立叶变换红外光谱揭示了氧化锌/氧化镍异质结构的形成。研究发现,纳米复合材料在产生 H2 方面具有更高的光催化活性。H2 生成率表明,与 NiO(即 135.74 molg-1 h-1)相比,ZnO(即 168.91 molg-1 h-1)表现出良好的 H2 生成率。ZN-30 的生产率最高(即 247.56 molg-1 h-1),是 ZnO 的 1.46 倍,是 NiO 的 1.82 倍。ZN-30 的光催化活性之所以得到增强,是因为耗尽层的形成使电子-空穴对分离良好,抑制了快速电荷重组,并克服了电阻腐蚀。
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引用次数: 0
PA-YOLO-Based Multifault Defect Detection Algorithm for PV Panels 基于 PA-YOLO 的光伏电池板多故障缺陷检测算法
IF 3.2 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-02-08 DOI: 10.1155/2024/6113260
Wang Yin, Zhao Jingyong, Xie Gang, Zhao Zhicheng, Hu Xiao
In recent years, solar photovoltaic (PV) energy, as a clean energy source, has received widespread attention and experienced rapid growth worldwide. However, the rapid growth of PV power deployment also brings important challenges to the maintenance of PV panels, and in order to solve this problem, this paper proposes an innovative algorithm based on PA-YOLO. First, we propose to use PA-YOLO’s asymptotic feature pyramid network (AFPN) instead of YOLOv7’s backbone network to support direct interactions of nonadjacent layers and avoid large semantic gaps between nonadjacent layers. For the occlusion problem of dense targets in the dataset, we introduce a repulsive loss function, which successfully reduces the occurrence of false detection situations. Finally, we propose a customized convolutional block equipped with an EMA mechanism to enhance the perceptual and expressive capabilities of the model. Experimental results on the dataset show that our proposed model achieves excellent performance with an average accuracy (mAP) of 94.5%, which is 6.8% higher than YOLOv7. In addition, our algorithm also succeeds in drastically reducing the model size from 71.3 MB to 48.4 MB, which well demonstrates the effectiveness of the model.
近年来,太阳能光伏(PV)能源作为一种清洁能源,在全球范围内受到广泛关注并经历了快速增长。然而,光伏发电部署的快速增长也给光伏板的维护带来了重要挑战,为了解决这一问题,本文提出了一种基于 PA-YOLO 的创新算法。首先,我们建议使用 PA-YOLO 的渐近特征金字塔网络(AFPN)代替 YOLOv7 的骨干网络,以支持非相邻层的直接交互,避免非相邻层之间出现较大的语义差距。针对数据集中密集目标的遮挡问题,我们引入了排斥损失函数,成功减少了误检测情况的发生。最后,我们提出了一种配备 EMA 机制的定制卷积块,以增强模型的感知和表达能力。在数据集上的实验结果表明,我们提出的模型性能卓越,平均准确率(mAP)达到 94.5%,比 YOLOv7 高出 6.8%。 此外,我们的算法还成功地将模型大小从 71.3 MB 大幅减少到 48.4 MB,充分证明了模型的有效性。
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引用次数: 0
Fault Diagnosis of PV Array Based on Time Series and Support Vector Machine 基于时间序列和支持向量机的光伏阵列故障诊断
IF 3.2 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-01-20 DOI: 10.1155/2024/2885545
Ying Zhong, Bo Zhang, Xu Ji, Jieping Wu
This paper proposes a diagnosis method based on time series and support vector machine (SVM) to improve the timeliness, accuracy, and feasibility of fault diagnosis for photovoltaic (PV) arrays. It obtains the nominal output power of the PV array based on real-time collected data such as voltage, current, radiation, and temperature and normalizes the power values at different time points throughout the day to form a time series. Using the time series values as input data for a “one-to-one” multiclass classifier, we can identify and classify typical operational faults such as random shading, fixed shading, and aging degradation of PV arrays. The developed algorithmic model is trained and tested for different fault conditions using the data sets generated by the PV array simulation device. The experimental results show that our model has fairly good reliability and accuracy, and to some extent, it solves the problem of classifying shading and aging faults, two of which exhibit rather similar degradation characteristics.
本文提出了一种基于时间序列和支持向量机(SVM)的诊断方法,以提高光伏(PV)阵列故障诊断的及时性、准确性和可行性。它根据实时采集的电压、电流、辐射和温度等数据,获取光伏阵列的额定输出功率,并将全天不同时间点的功率值归一化,形成时间序列。利用时间序列值作为 "一对一 "多类分类器的输入数据,我们可以识别和分类典型的运行故障,如随机遮光、固定遮光和光伏阵列老化退化。利用光伏阵列模拟装置生成的数据集,针对不同的故障条件对所开发的算法模型进行了训练和测试。实验结果表明,我们的模型具有相当好的可靠性和准确性,并在一定程度上解决了遮阳和老化故障的分类问题,这两种故障表现出相当相似的退化特征。
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引用次数: 0
期刊
International Journal of Photoenergy
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