Article
Energy & Fuels
Louis-Charl Cloete Coetzee, Adedapo Sunday Adeyinka, Nomampondo Magwa
Summary: In this study, a series of novel metal-free 1,3,4-oxadiazole compounds were evaluated for their potential application as metal-free organic dyes in dye-sensitized solar cells. Density functional theory and time-dependent density functional theory calculations were used to analyze the photovoltaic properties of these compounds and compare their efficiency based on various parameters.
Article
Chemistry, Physical
Abdelhamid Khadiri, Ismail Warad, Zaki S. Safi, Mohamed Ebn Touhami, Hassan Oudda, Abdelkader Zarrouk
Summary: In this study, the efficiency of D-A(2)-pi-A1 series metal-free organic dyes in dye-sensitized solar cells (DSSCs) was investigated. The insertion of internal acceptor between donor and pi-bridge moieties resulted in a red-shift in the UV-vis absorption spectra and improved photovoltaic properties. This study provides a theoretical basis for the design and structural modifications of dyes in DSSCs.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Islam M. Abdellah, Mohamed R. Eletmany, Ahmed El-Shafei
Summary: This study proposed nine novel organic molecules as potential photosensitizers for dye-sensitized solar cells (DSSCs). The influence of electron acceptor moieties on the physical and photovoltaic properties of the photosensitizers was analyzed. The results showed that two of the photosensitizers exhibited enhanced electron injection and reduced recombination, leading to improved overall photovoltaic performance.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Said Kerraj, Mohammed Salah, Said Belaaouad, Moutaabbid Mohammed
Summary: This study investigates the structural and electronic properties of ruthenium dye derivatives for use in dye-sensitized solar cells (DSSCs) as sensitizers. By changing the O and N atoms in the donor ligand moiety to S and P atoms respectively, new ligands were designed to improve the performance of dyes in DSSCs. Theoretical models of six dye derivatives were created, and their electronic properties and absorption spectra were analyzed. The results suggest that the substitution of (NO) bonding modes with (NS) or (PS) has a significant impact on the electronic properties, and Ru1(NS), Ru1(PS), and Ru2(PS) show promise as novel dyes for solar cells based on their photovoltaic characteristics.
Article
Chemistry, Physical
Said Kerraj, Mohammed Salah, Samir Chtita, Mohammed El Idrissi, Said Belaaouad, Moutaabid Mohammed, Nivedita Acharjee, Najia Komiha
Summary: This study investigates nine mononuclear Ru, Rh, and Ir half sandwich complexes used in dye-sensitized solar cells. The researchers calculated the structural, electronic, and optical properties of these complexes and compared the results with experimental data, finding good agreement.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Hend M. Abdel-Wahed, Ahmed A. Fadda, Ehab Abdel-Latif, Soha M. Abdelmageed, Mohamed R. Elmorsy
Summary: In this study, a series of novel porphyrin derivatives, 8, 12, and 16, were synthesized in high yields. These derivatives have different aromatic substituents at the peripheral position. The structures of the compounds were confirmed by elemental and spectral analyses. Based on density functional theory (DFT) calculations, the porphyrins 8, 12, and 16 show suitable thermodynamics properties to be used as sensitizers in dye-sensitized solar cells (DSSCs). Analysis of the DSSC's performance using DFT reactivity indices shows that a more efficient DSSC can be built by correlating cell efficiency with molecular properties.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Multidisciplinary Sciences
Said A. H. Vuai, Mwanahadia Salum Khalfan, Numbury Surendra Babu
Summary: A series of six coumarin-based dye derivatives were investigated for their geometry and optoelectronic properties, revealing that D1-CM-D1 and D2-CM-A2 derivatives have better potential for application in dye-sensitized solar cells (DSSCs).
Article
Chemistry, Multidisciplinary
Abrar. U. U. Hassan, Sajjad. H. H. Sumrra, Muhammad Zubair, Ghulam Mustafa, Sadaf Noreen, Muhammad Imran
Summary: The new organic dyes (TDBR1-TDBR6) were designed from the moiety thienobenzodithiophene (TDB) using density functional theory (DFT). The absorption spectra, optimized geometries, optical features, density of states, electrostatic potential surfaces, and solar cell parameters of the dyes were analyzed. It was found that electron-donating and electron-withdrawing groups affected the charge transfer of the molecules. All the new dyes showed a significant Pull-Push effect with maximum absorbance at 677-691 nm.
Article
Chemistry, Physical
Diae Nebbach, Fatima Agda, Savas Kaya, Farhan Siddique, Tahar Lakhlifi, Mohammed Aziz Ajana, Mohammed Bouachrine
Summary: In this study, a computational investigation was conducted on a planar non-fullerene acceptor based on IDIC, a widely used material in organic solar cell fabrication. The structural and optoelectronic properties were analyzed using DFT and TD-DFT methods, and compared with experimental results. The study demonstrated the potential of IDIC as an electron donor in solar cells.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Environmental
Iuri N. Soares, Luis M. C. Ferreira, Monica H. M. T. Assumpcao, Alex Brown, Fernando C. Vicentini, Gabriel L. C. de Souza
Summary: In this study, the photoinduced degradation of tamsulosin was investigated through experiments and computational methods. The experimental results showed that direct photolysis of tamsulosin is efficient, while the catalytic role of solid catalysts is negligible. The computational results indicated that the photoexcited states of tamsulosin may be responsible for the observed photoinduced degradation, which occurs through excited state chemical reactions rather than direct photolysis.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Energy & Fuels
Viplove Bhullar, Devarani Devi, Fouran Singh, Sundeep Chopra, A. K. Debnath, D. K. Aswal, Aman Mahajan
Summary: This study demonstrates the improvement of dye sensitized solar cell (DSSC) performance by inserting substitutional Ag into the photoanodes. The substitutional Ag implanted photoanodes show higher light absorption and reduced charge recombination, indicating a plausible mechanism for enhancing the photovoltaic performance of DSSCs.
Article
Chemistry, Physical
Dawid Zych
Summary: This is the first comprehensive study on multiple chemisorption on TiO2 clusters and the effects of anchoring groups and substitution patterns on the efficacy of pyrene-based dyes in dye-sensitised solar cells (DSSCs). The study focuses on the chemisorption of various pyrene-based dyes on (TiO2)9 clusters as electron acceptors in DSSCs, investigating their geometries, electronic structures, absorption spectra, electron transfer, injection properties, and overall efficiency in dye-(TiO2)9 systems.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Biochemical Research Methods
Mahmoud A. S. Sakr, Maram T. H. Abou Kana
Summary: In this paper, four series of 1,2,4-triazine derivatives were studied as candidates for dye-sensitized solar cells. The molecular structures and optoelectronic properties were analyzed using density functional theory and time-dependent density functional theory. The results indicate that these molecules have potential for application in organic DSSCs.
JOURNAL OF FLUORESCENCE
(2022)
Article
Biochemistry & Molecular Biology
Louis-Charl Cloete Coetzee, Adedapo Sunday Adeyinka, Nomampondo Magwa
Summary: A series of novel metal-free 1,2,4-triazole compounds were studied using DFT and TD-DFT calculations to evaluate their photovoltaic properties as potential metal-free organic dyes for use in DSSCs. Among the compounds tested, A2 exhibited the highest IPCE value, followed by A6 and A1. This technique is limited to the assessment of compounds for metal-free organic dyes only.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Chemistry, Physical
Michael Zambrano-Angulo, Ricardo Pino-Rios, Eduardo Pino-Lopez, Gloria Cardenas-Jiron
Summary: The performance of lithium oxide (LO)-modified titanium dioxide (TiO2) as a photocatalyst was investigated using density functional theory (DFT). The results showed that the adsorption of LO influenced the electronic structure of TiO2, resulting in improved reactivity and decreased bandgap energy. The main absorption band also shifted towards visible light, indicating the potential of LO-TiO2 as a visible light-activated photocatalyst.
SURFACES AND INTERFACES
(2023)
Article
Materials Science, Multidisciplinary
Zhu-Zhu Sun, Shuai Feng, Wei-Lu Ding, Xing-Liang Peng, Jian Guan, Zhiqiang Zhao
Summary: By designing hole-transporting materials with different structures, adjusting the side chains and extending the pi-conjugated structure can effectively lower the HOMO energy level and promote intermolecular electronic coupling to improve hole mobility. In addition, adding specific units can alter the absorption spectra, providing important clues for designing high-efficient HTMs.
Article
Engineering, Chemical
Ye Cheng, Yandong Guo, Hongyan He, Weilu Ding, Yanyan Diao, Feng Huo
Summary: This study used molecular dynamics simulations to investigate the interaction between CO2 and 6FDA-based PI membranes with different concentrations of imidazole ionic liquids. The results showed that the diffusion coefficient of CO2 decreased with the compatibility of the PI structure with CO2 molecules and increased with an increased IL concentration of up to 75 wt%. This study may offer guidance for the design of PI membranes.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Physical
Yaqin Zhang, Xin Tan, Weilu Ding, Yanlei Wang, Hongyan He, Zhiwu Yu
Summary: Ionic liquids (ILs) are often used in combination with polar solvents to modify their properties, and this study investigated the micro-heterogeneity and H-bonding interactions between a hydroxyl-functionalized IL and acetonitrile. The mixtures deviated from ideal behavior due to the newly formed H-bonding interactions, highlighting the importance of understanding the properties of IL-solvent mixtures for various applications.
Article
Chemistry, Physical
Ke Yu, Wei-Lu Ding, Yumiao Lu, Yanlei Wang, Yanrong Liu, Guangyong Liu, Feng Huo, Hongyan He
Summary: In this study, COSMO-RS was used to screen 3886 ionic liquids (ILs) to find the most effective ones for lignin dissolution. Through simulations and experiments, significant improvement in lignin dissolution was achieved in [PMpyrr][OAc] IL. The study also revealed the underlying mechanism of hydrogen bonding between ILs and lignin, providing possible ways for the development of more selective and efficient lignin dissolution methods based on solvent properties.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Jie Yang, Wei-Lu Ding, Quan-Song Li, Ze-Sheng Li
Summary: This study systematically investigates the effects of end-capped engineering on the properties of acceptors in organic solar cells. The designed acceptors show suitable energy levels, improved optical properties, and greatly enhanced electron mobility. The research provides a deeper understanding of the structure-property relationship and offers promising acceptors for high-performance OSCs.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Changxia Li, Patrick Guggenberger, Seung Won Han, Wei-Lu Ding, Freddy Kleitz
Summary: Covalent organic frameworks (COFs) have great potential as adsorbents due to their tailorable functionalities, low density, and high porosity. Constructing ultrathin COFs can increase the exposure of active sites to targeted molecules and enhance the adsorption capacity through a three-dimensional macroporous structure and well-exposed adsorption sites.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Wei-Lu Ding, Tao Zhang, Yanlei Wang, Jiayu Xin, Xiaoqing Yuan, Lin Ji, Hongyan He
Summary: This study successfully trained a model using machine learning technology to rapidly predict the cleavage activity of ionic liquids and screened out optimal candidates for future applications. This novel strategy can help reduce time consumption and improve the efficiency of targeted cleavage of lignin.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Zhu-Zhu Sun, Jie Yang, Wei-Lu Ding, Jing-Lun Liu, Xing-Lei Xu
Summary: The design of a new spiro-typed core structure is crucial for developing highly efficient hole-transporting materials. In this study, strategies of modifying with heteroatoms and introducing a helical ff-linker are evaluated based on the FDT molecule. Theoretical calculations show that the studied HTMs have well-matched energy band structures with perovskite and favorable hole extraction. The newly tailored HTMs exhibit red-shifted absorption spectra, improved hole transport ability, crystal stacking, intermolecular electronic couplings, solubility, and large Stokes shifts. Overall, this work provides useful insights for the design of highly efficient HTMs.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Tinglan Sun, Yumiao Lu, Junfeng Lu, Hao Dong, Weilu Ding, Yanlei Wang, Xiuhong Yang, Hongyan He
Summary: This study clarifies the structural transitions and electron transfer between ionic liquids (ILs) and a solid surface, providing a unified understanding of the electrical properties of interfacial ILs. It is found that the formation of hydrated anions marks the tipping point between electron transfer and aggregation structure, while the hydrophilicity of substrates affects the extent of electron transfer. Additionally, a regulation method based on the electric field is proposed.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Yumiao Lu, Yanlei Wang, Feng Huo, Wei Chen, Ming Ma, Wei-Lu Ding, Hongyan He, Suojiang Zhang
Summary: Ordered monolayer ionic liquid coatings can achieve ultralow friction and exhibit good structure recoverability under high pressure. This extreme lubrication is primarily due to the ordered striped structure driven by the atomic-locking effect between the carbon atoms on the alkyl chain of the ionic liquid and graphite. Controlling the alkyl chain length and stripe periodicity is crucial in reducing energy dissipation.
Article
Chemistry, Physical
Guliang Liu, Weilu Ding, Ling Wang, Hui Wu, Lu Bai, Yanyan Diao, Xiangping Zhang
Summary: This study investigates the dynamic behavior of nanobubbles formed from water radiolysis promoted by ionic liquids. The researchers observed the nanobubbles using in-situ transmission electron microscopy and proposed a mechanism based on density functional theory and molecular dynamics simulations. It was found that the anions in the ionic liquids activate the hydrogen atoms of the water molecule. The findings contribute to the development of new ionic liquid catalysts to enhance the efficiency of hydrogen production from photolytic and electrolytic water, reducing energy consumption and promoting clean energy.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
Zhu-Zhu Sun, Shuai Feng, Wei-Lu Ding, Jie Yang, Xiao-Rui Zhu, Jing-Lun Liu, Xing-Lei Xu
Summary: This study evaluates the strategy of extending and rigidifying the acceptor in donor-acceptor-donor-type hole-transporting materials (HTMs) to improve their performance. Theoretical calculations show that the predicted HTMs have suitable energy levels for easy hole transfer at the perovskite/HTM interface. Extending the acceptor group and rigidifying the conjugated acceptor can both enhance the hole mobility of HTMs. The predicted HTMs have higher hole mobility and matched energy levels, which are favorable for improving the performance of perovskite solar cells (PSCs).
Article
Chemistry, Physical
Li Cui, Yuheng Fan, Jin Kang, Caixia Yin, Weilu Ding, Hongyan He, Fangqin Cheng
Summary: In this study, a novel class of functionalized ionic liquids with grafted crown ether-moieties (CE-FILs) were reported for the efficient separation of Li-6 and Li-7. The enhanced distribution of Li+ was achieved by the synergistic effect of ion-dipole interaction, hydrogen bonding, and coordination interaction. The CE-FILs pave a new way for Li isotopes separation.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Kai-Lun Bi, Bao-Hua Xu, Wei-Lu Ding, Li-Jun Han, Lin Ji
Summary: The Ru-catalyzed carbonylation of alkenes using CO2 and imidazole chlorides as the promotor was studied through computational and experimental analysis. The efficiency of hydroesterification and hydroformylation was found to be correlated with the conversion rate of CO2 to CO, which was facilitated by chloride additives, particularly BmimCl and B3MimCl > BmmimCl > LiCl. In the hydroesterification reaction with MeOH, BmimCl with C-H functionality at the C2 site of the cation acted as a hydrogen donor medium, with the anion and cation working synergistically. The insertion of CO2 into the formed Ru-H bond with the assistance of chloride anion produced the Ru-COOH species, accelerating the activation of CO2.
GREEN ENERGY & ENVIRONMENT
(2023)
Article
Chemistry, Physical
Wei-Lu Ding, Yumiao Lu, Xing-Liang Peng, Hao Dong, Wei-Jie Chi, Xiaoqing Yuan, Zhu-Zhu Sun, Hongyan He
Summary: Through the use of machine learning technology, it is possible to accurately predict the performance of PEDOT materials and reduce prediction time. Experimental validation confirms the predictive ability of the model.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Chemistry, Applied
Leping Chen, Yanfen Wang, Tingyu Shi, Tiantian Ma, Yang Li, Huayu Qiu, Shouchun Yin, Meier Gu
Summary: This study successfully overcame the limitations of the heavy atom effect by introducing iodine atoms and innovatively enhancing the structure while weakening stacking behavior, achieving high efficiency and precision in photodynamic therapy and photothermal therapy.
Article
Chemistry, Applied
Bingpeng Guo, Honghan Sa, Peng Zhang, Guiwen Hao, Mengyu Li, Qingqing Jiang, Baoying Li, Wei Shu, Changxiang Shao
Summary: The design of ratiometric fluorescence probes with large Stokes shift is of great significance in detecting and imaging target substances in complex organisms. In this study, a novel fluorophore with a large Stokes shift was easily obtained, and a fluorescence probe based on it demonstrated rapid response, high selectivity, and sensitivity towards peroxynitrite. The probe also showed excellent biocompatibility and remarkable mitochondrial targeting ability, making it suitable for proportional imaging of peroxynitrite in living cells and zebrafish.
Review
Chemistry, Applied
Haidong Huang, Xiaohui Wang, Xinyang Li, Yichen Li, Guojin Liu, Lan Zhou, Jianzhong Shao
Summary: This article introduces the application of responsive photonic crystals in anti-counterfeiting technology, with a focus on the preparation principle, classification, and preparation methods.
Article
Chemistry, Applied
Yunpeng Wang, Tao Zhao, Xiaoye Bi, Chencheng Lv
Summary: In this study, three novel carbene dyes were designed to achieve environmentally friendly dyeing processes. The dyes formed covalent bonds with fibers and exhibited good dyeing performance and high color fastness. These findings highlight the potential of the novel carbene dyes in promoting green production in the textile industry.
Review
Chemistry, Applied
Yizhe Yan, Xiaopei Zhu, Jia-Xin Cao, Yuan He, Shaoqing Li, Jian-Yong Wang
Summary: In this paper, 1,3,5-triazine dyes were successfully synthesized and their photophysical properties were studied. Two probes were selected for further investigation, showing promising applications in various fields.
Article
Chemistry, Applied
Xin Hu, Tongsheng Huang, Lihua Chen, Weifeng Zhu, Fengjie Deng, Xiancai Li, Jianwen Tian, Meiying Liu, Xiaoyong Zhang, Yen Wei
Summary: This study presents the synthesis of fluorescent cyclomatrix polyphosphazene spheres with aggregation-induced emission (AIE) feature and biodegradable potential for controlled drug delivery. The resulting micelles exhibit high water dispersibility, desirable fluorescence performance, and high drug loading capacity. They can effectively release the encapsulated drug in physiological solution and show excellent biological imaging ability and cytotoxicity against cancer cells.
Article
Chemistry, Applied
Yanzhu Liu, Yanghui Lei, Dongyan Li, Guangkui Li, Dongping Li, Yongxiu Li
Summary: In this study, luminescent lanthanide nanoparticles were synthesized as a dual emission turn-off probe for detecting 2,6-pyridinedicarboxylic acid (DPA) in water. The nanoparticles showed good dispersion and water stability, and achieved low detection limits for DPA. They also exhibited high recoveries in various samples.
Article
Chemistry, Applied
Jung Jae Do, Jong Ryeol Kwon, Donghan Kim, Jae Woong Jung
Summary: This study presents a defect passivation approach using coumarin dye as a multi-functional passivating agent of perovskite films to boost power conversion efficiency and operating stability of PSCs. The incorporation of coumarin dye improves the film morphology, enhances carrier extraction/transport, and suppresses trap-assisted recombination in the perovskite films. The optimized device demonstrates impressive reliability and practical applicability, maintaining over 90% of its initial PCE after being exposed to continuous indoor lighting irradiation for 2000 hours.
Article
Chemistry, Applied
Gang Wang, Yu-Chang Wang, Jing Lu, Wen-Fu Yan, Juan Jin, Yuan-Peng Wang, Jia-Jia Zhang, Hui-Jie Zhang, Hao Dong, Xi-Guang Liu
Summary: A new Ni(II) compound with good solid-state fluorescence performance and stability was synthesized, and it showed outstanding detection properties for various substances in aqueous solutions. This compound has the potential to be a multifunctional sensor.
Article
Chemistry, Applied
Luyao Wei, Shenglong Shang, Yu Zheng, Jie Liu, Ping Zhu
Summary: This study developed a facile method to create high saturation and durable structural colors on cotton fabrics. The colors are regulated by adjusting the size of magnetic particles and can be conveniently printed on fabrics using photo masks on transparent films.
Article
Chemistry, Applied
Zhao Jiang, Qing Zhang, Zhaoyu Kong, Ruijie Qiao, Zichuan Liu, Linzhou Song, Senqiang Zhu, Rui Liu, Hongjun Zhu
Summary: Three heteroleptic Ir(III) complexes with different electron-donating aryl groups were synthesized and their optical properties were investigated. It was found that all three complexes exhibited aggregation-induced phosphorescence emission (AIPE) behaviors, and the relationship between the size of organic ligands and AIPE behaviors was characterized. Ir-PhCz showed the best imaging of latent fingerprints due to its green light emission and high quantum yield.
Article
Chemistry, Applied
Zhijun Ruan, Chunxia Fan, Xuanrong Wang, Dong Shao, Xiaodong Yang, Wentao He, Tao Xu, Junqi Lin, Zhengfang Tian
Summary: A novel thioketal-based probe has been designed for rapid and accurate detection of mercury (II) ions, showing different fluorescence characteristics in various states. The probe exhibits excellent selectivity and specificity, making it suitable for Hg2+ detection in water solutions.
Article
Chemistry, Applied
Jianjun Huang, Xuan Zhao, Daniel Escudero, Luc Van Meervelt, Dongbin Zheng, Yuyu Fang, Wim Dehaen
Summary: A series of BOAHY compounds were successfully synthesized and showed versatile applications as a platform for designing novel fluorescent probes, especially in selective recognition.
Article
Chemistry, Applied
Roman V. Larkovich, Victoria E. Shambalova, Savva A. Ponomarev, Alexander S. Aldoshin, Boris N. Tarasevich, Konstantin A. Lyssenko, Valentine G. Nenajdenko
Summary: An efficient synthetic protocol for the preparation of novel 1,7-difluorinated BODIPYs was elaborated. Their photophysical properties were studied and the effect of 2,6-substituents was evaluated using DFT calculations.
Article
Chemistry, Applied
Haneul Kim, Byungjin Koo
Summary: In this study, a lithium ion sensing methodology based on fluorinated naphthalene compounds using 19F NMR and UV-vis spectroscopy is reported. The binding of lithium ions to the compounds is confirmed by changes in chemical shifts and peak broadening. Additionally, the effect of different crown ether ring sizes on the binding ability is observed. This study provides a new method for lithium ion sensing using spectroscopy.
