Journal of The Chinese Chemical Society最新文献_第2页

DFT investigation on thermoelectric, electronic, optoelectronic, elastic, and structural properties of sodium-based halide double perovskites Rb2NaSbZ6 (Z = Cl, Br, and I)

IF 1.6 4区化学

Journal of The Chinese Chemical Society Pub Date : 2024-12-17 DOI: 10.1002/jccs.202400254

Syed Hatim Shah, Peng Song, Taihong Huang, Shakeel Shakeel, Jiansheng Lu, Aboud Ahmed Awadh Bahajjaj, G. Murtaza

{"title":"DFT investigation on thermoelectric, electronic, optoelectronic, elastic, and structural properties of sodium-based halide double perovskites Rb2NaSbZ6 (Z = Cl, Br, and I)","authors":"Syed Hatim Shah, Peng Song, Taihong Huang, Shakeel Shakeel, Jiansheng Lu, Aboud Ahmed Awadh Bahajjaj, G. Murtaza","doi":"10.1002/jccs.202400254","DOIUrl":"https://doi.org/10.1002/jccs.202400254","url":null,"abstract":"Sodium-based halide double perovskites (HDPs) present a promising alternative to Pb-based perovskites for safe solar and thermal energy conversion devices due to their high durability and non-toxic elements. This study examines the electronic, thermoelectric, elastic, optoelectronic, and structural properties of Rb2NaSbZ6 (Z = I, Br, Cl) double perovskite compounds using density functional theory (DFT). These compounds, characterized by a cubic structure, show increasing structural parameters as halogens are substituted from chlorine to iodine. Structural stability is confirmed by evaluating the enthalpy of formation, Gibbs free energy, Born and Huang criteria, and tolerance factor. Pugh's ratio indicates the ductile nature of the compounds. All investigated halide compounds exhibit an indirect band gap ranging from 3.9 to 2.34 eV, with valence and conduction band extrema located at different symmetry points, and a higher effective mass of holes is noted. This study also analyzes the refractive index, optical loss, light absorption, and polarization across the energy range of 0–10 eV. The spectral characteristics indicate that these HDPs are suitable for optoelectronic and photovoltaic devices due to their absorption in the visible and near-ultraviolet spectra. High figures of merit (0.45–0.6) derived from power factor and thermal conductivity calculations suggest the potential of these compositions as thermoelectric devices. These findings provide a comprehensive understanding of these materials, facilitating their further deployment.","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 2","pages":"211-228"},"PeriodicalIF":1.6,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143389425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Metal oxide nanoparticles: Synthesis and applications in energy, biomedical, and environment sector

IF 1.6 4区化学

Journal of The Chinese Chemical Society Pub Date : 2024-12-17 DOI: 10.1002/jccs.202400347

Samreen Afzal, Sultan Ullah, Misbah Shahid, Tayyaba Najam, Ibrahim A. Shaaban, Syed Shoaib Ahmad Shah, Muhammad Altaf Nazir

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Preview: Journal of the Chinese Chemical Society 12/2024 预览：中国化学会学报12/2024

IF 1.6 4区化学

Journal of The Chinese Chemical Society Pub Date : 2024-12-16 DOI: 10.1002/jccs.202412001

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Cover: Journal of the Chinese Chemical Society 12/2024 封面：中国化学会学报12/2024

IF 1.6 4区化学

Journal of The Chinese Chemical Society Pub Date : 2024-12-16 DOI: 10.1002/jccs.1863

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Contents and Masthead: Journal of the Chinese Chemical Society 12/2024 目录及刊头：中国化学会学报12/2024

IF 1.6 4区化学

Journal of The Chinese Chemical Society Pub Date : 2024-12-16 DOI: 10.1002/jccs.1864

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Sustainable synthesis and electrochemical characterization of Ti3C2/Fe1-xBaxCr2O4 nanocomposite for enhanced Supercapacitor electrode performance

IF 1.6 4区化学

Journal of The Chinese Chemical Society Pub Date : 2024-12-13 DOI: 10.1002/jccs.202400313

Kiran Batool, Adel El-marghany, Muhammad Saeed

{"title":"Sustainable synthesis and electrochemical characterization of Ti3C2/Fe1-xBaxCr2O4 nanocomposite for enhanced Supercapacitor electrode performance","authors":"Kiran Batool, Adel El-marghany, Muhammad Saeed","doi":"10.1002/jccs.202400313","DOIUrl":"https://doi.org/10.1002/jccs.202400313","url":null,"abstract":"This study presents a comprehensive analysis of the structural, morphological, and electrochemical properties of the synthesized Ti₃C₂ and Ti₃C₂/Fe1-xBaₓCr₂O₄ nanocomposite, highlighting their potential as electrode materials for supercapacitors. Utilizing X-ray diffraction (XRD), we established the crystalline structure, revealing crystallite sizes of 13.29 nm and 20.00 nm for Ti₃C₂ and the nanocomposite, respectively, with corresponding crystallinity indices of 60% and 70%. Scanning electron microscopy (SEM) showed that Ti₃C₂ exhibited a characteristic layered structure, while the composite demonstrated a more granular morphology with integrated ferrite particles, enhancing its magnetic properties. Energy dispersive X-ray spectroscopy (EDS) confirmed the elemental composition, including titanium, iron, barium, and chromium, validating the successful synthesis of the nanocomposite. Photoluminescence (PL) analysis indicated a significant band gap reduction from 2.05 eV for Ti₃C₂ to 1.77 eV for the composite, suggesting enhanced light absorption capabilities. Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) results demonstrated impressive electrochemical performance, with a maximum specific capacitance of 728.5 F/g in 1 M H₂SO₄. These findings collectively underscore the structural integrity, enhanced electrochemical properties, and multifunctional potential of the Ti₃C₂/Fe1-xBaₓCr₂O₄ nanocomposite for advanced energy storage applications.","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 2","pages":"186-195"},"PeriodicalIF":1.6,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143389372","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Novel Cu2O/Bi2WO6 composite for the photoreduction of CO2 to fuel

IF 1.6 4区化学

Journal of The Chinese Chemical Society Pub Date : 2024-11-29 DOI: 10.1002/jccs.202400274

Zhen Zhu, Yu-Cheng Zhang, Ren-Jang Wu, Wei-Yi Lin

{"title":"Novel Cu2O/Bi2WO6 composite for the photoreduction of CO2 to fuel","authors":"Zhen Zhu, Yu-Cheng Zhang, Ren-Jang Wu, Wei-Yi Lin","doi":"10.1002/jccs.202400274","DOIUrl":"https://doi.org/10.1002/jccs.202400274","url":null,"abstract":"In this study, Cu2O was prepared using a one-step reduction method, and Bi2WO6 was uniformly mixed with Cu2O in various proportions to obtain Cu2O/Bi2WO6 composites with different Bi2WO6 contents. The prepared samples (Cu2O and Cu2O/Bi2WO6) were used as photocatalytic materials in the photo-reductive conversion of CO2 into CH4 and CO. The morphology, microstructure, and chemical composition of the obtained photocatalysts were investigated using a series of characterization methods, including X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), UV–visible spectroscopy (UV–vis), and X-ray photoelectron spectroscopy (XPS). Furthermore, the photoreduction of CO2 using the prepared samples was studied under low-power visible LED lights irradiation (blue LED and green LED) to save energy. Experimental results showed that Cu2O/Bi2WO6 with a 3:1 ratio possessed the optimal properties, yielding 27.4 μmol g−1 of methane and 30.6 μmol g−1 of carbon monoxide under green light.","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 1","pages":"27-36"},"PeriodicalIF":1.6,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143120674","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Integrated in silico-in vitro profiling of the systematic response of paclitaxel and its analogues to clinical tubulin variations in gynecologic cancers: Implications for the molecular mechanism of acquired tumor chemoresistance

IF 1.6 4区化学

Journal of The Chinese Chemical Society Pub Date : 2024-11-28 DOI: 10.1002/jccs.202400259

Wenxiao Lu, Lili Shen, Shijian Zhao

{"title":"Integrated in silico-in vitro profiling of the systematic response of paclitaxel and its analogues to clinical tubulin variations in gynecologic cancers: Implications for the molecular mechanism of acquired tumor chemoresistance","authors":"Wenxiao Lu, Lili Shen, Shijian Zhao","doi":"10.1002/jccs.202400259","DOIUrl":"https://doi.org/10.1002/jccs.202400259","url":null,"abstract":"Tubulin is the basic building block of microtubule and has been established as a druggable target of various cancers. However, a large number of somatic missense variations have been clinically observed to harbor in the tubulin protein, which can cause drug resistance to microtubule-stabilizing agents (MSAs), thus largely limiting the applications of MSAs in tumor chemotherapy. In this study, we created a systematic response profile of (PTX), the first approved MSA, as well as its diverse analogues (we herein termed paclitogues [PLGs]), to various tubulin variations by using an integrated in silico-in vitro (iSiV) strategy. These PLGs share a similar action mechanism and the same binding pocket with PTX, while these variations were enriched from the gene ontology (GO) network involving a variety of gynecologic cancers (GCs). A considerable difference between the ligand response profiles to α- and β-tubulin variations was observed; the former commonly has only marginal and even effects, whereas the latter generally exhibits significant but dramatically changeable responses. A number of resistant variations and few sensitive variations were identified from the profile; they can considerably reduce PTX affinity by up to ~30-fold or moderately improve the affinity by <5-fold. Multiple resistant variations can co-work in a single tubulin variant to further combat with the PTX ligand. By examining their locations in the structural architecture of tubulin protein, it is revealed that resistant variations occur either in MSA-binding pocket to directly block ligand binding or out of the pocket to indirectly impair the binding through a long-range conformational effect, while the sensitive variations promote the binding by forming additional noncovalent interactions with ligand.","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 1","pages":"14-26"},"PeriodicalIF":1.6,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143120207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Synthesis and application of poly(amidoamine) functional biomedical materials in the field of biomedicine over the past decade

IF 1.6 4区化学

Journal of The Chinese Chemical Society Pub Date : 2024-11-28 DOI: 10.1002/jccs.202400220

Min Zhang, Dandan Guo, Xiaoqian Zhou, Ding Zhou, Yan Zhu, Shaohua Huang

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Adsorption-photocatalysis for methylene blue dye removal by novel Fe-MOFs through defect engineering

IF 1.6 4区化学

Journal of The Chinese Chemical Society Pub Date : 2024-11-25 DOI: 10.1002/jccs.202400289

Yang Zhao, Tao Wan, Songsong He, Dongmei Li, Xiaomei Wang, Hao Xu, Bingjun Liu

{"title":"Adsorption-photocatalysis for methylene blue dye removal by novel Fe-MOFs through defect engineering","authors":"Yang Zhao, Tao Wan, Songsong He, Dongmei Li, Xiaomei Wang, Hao Xu, Bingjun Liu","doi":"10.1002/jccs.202400289","DOIUrl":"https://doi.org/10.1002/jccs.202400289","url":null,"abstract":"In recent years, metal–organic frameworks (MOFs) have attracted much attention in environmental pollution control. However, most MOFs still have problems such as low utilization of visible light and easy recombination of photogenerated electrons and holes. In this study, novel defective Fe-MOFs with appropriate structural defects were prepared by solvothermal method and used to remove methylene blue (MB) in aqueous phase through adsorption and photocatalysis. Defective Fe-MOFs have Fe content as high as 10.31% with specific surface area of 40.95 m2/g, which is beneficial for both dye adsorption and photocatalytic process. Defective Fe-MOFs have spindle-like structures with sizes ranging from 40 nm to 100 nm and an average size of 69.1 nm, as well as some irregularly shaped nanoparticles. Irregular stacking of these two kinds of structure makes Fe-MOFs appropriate structural defects, large specific surface area, and mesoporous structure. Kinetics and isotherms of dye adsorption process are consistent with pseudo-first-order kinetic model and Freundlich isotherm model, respectively. Defective Fe-MOFs can absorb MB dye rapidly, reaching adsorption equilibrium within 60 min. Dye adsorption process is endothermic, spontaneous, and entropy-increasing process. After 180 min visible light illumination, dye photocatalytic efficiency of the defective Fe-MOFs reaches 97.56% in the condition of MB concentration as high as 30 mg/L. Consequently, defective Fe-MOFs with appropriate structural defects, porous structure, high Fe-O content, and strong electron-donating amino groups have huge potential applications in removing organic dyes from the aqueous solution by a green and environmentally friendly way due to their high dye adsorption and dye photocatalytic activity.","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 1","pages":"51-64"},"PeriodicalIF":1.6,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118984","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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