New Journal of Chemistry最新文献

{"title":"ETL engineering in lead-free new Ca3PBr3 perovskite type structure of anti-perovskite derivative material for stable and effective photovoltaic solar cells","authors":"Md. Hafizur Rahman, Hosnaara Full, Md. Azizur Rahman, Sheikh Rashel Al Ahmed, Lamia Ben Farhat, Safa Ezzine and Md. Ferdous Rahman","doi":"10.1039/D4NJ03622K","DOIUrl":"https://doi.org/10.1039/D4NJ03622K","url":null,"abstract":"<p >This study explores the structural, electronic, mechanical, optical, and photovoltaic properties of the Ca<small>₃</small>PBr<small>₃</small> anti-perovskite derivative material using DFT and SCAPS-1D simulations. The results confirm its high stability through tolerance factor and phonon dispersion analysis, further supported by mechanical stability studies. Bandgap calculations reveal a direct bandgap of 1.65 eV (PBE) and 2.63 eV (HSE) at the Γ-point, indicating semiconducting behavior. Optical analysis highlights strong absorption in the visible to ultraviolet range, as shown by its dielectric functions, absorption coefficients, and conductivity. SCAPS-1D modeling assessed solar cell performance with ETLs such as WS<small>₂</small>, CdS, TiO<small>₂</small>, and ZnS, optimizing parameters like absorber thickness, acceptor density, defect density, QE, and <em>J</em>–<em>V</em> characteristics. Under optimal conditions, FTO/ETL (WS<small>₂</small>, CdS, TiO<small>₂</small>, ZnS)/Ca<small>₃</small>PBr<small>₃</small>/Au devices achieved efficiencies of 19.39%, 18.69%, 17.21%, and 17.46%, respectively. The study highlights WS<small>₂</small> as a promising ETL for designing efficient and durable Ca<small>₃</small>PBr<small>₃</small>-based solar cells.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 8","pages":" 3044-3066"},"PeriodicalIF":2.7,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430652","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correction: Negatively charged gold nanoclusters protect against diabetic cardiomyopathy by inhibiting mitophagy","authors":"Xiaolei Shen, Dan Li, Pengfei Zhuang, Yang Yu, Zuqiang Shi, Xifan Mei and Chang Liu","doi":"10.1039/D4NJ90177K","DOIUrl":"https://doi.org/10.1039/D4NJ90177K","url":null,"abstract":"<p >Correction for ‘Negatively charged gold nanoclusters protect against diabetic cardiomyopathy by inhibiting mitophagy’ by Xiaolei Shen <em>et al.</em>, <em>New J. Chem.</em>, 2022, <strong>46</strong>, 10878–10886, https://doi.org/10.1039/D2NJ01536F.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 6","pages":" 2493-2494"},"PeriodicalIF":2.7,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/nj/d4nj90177k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143107657","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Regulating nacre-like reduced graphene oxide based composites with polymer-grafted cellulose nanocrystals to achieve high strength, toughness and electrical/thermal conductivity","authors":"Wei Wu, Yujie He, Qin Zhu, Zhenyang Luo and Bengang Li","doi":"10.1039/D5NJ00257E","DOIUrl":"https://doi.org/10.1039/D5NJ00257E","url":null,"abstract":"<p >Inspired by nacre, nanocelluloses are frequently combined with reduced graphene oxide (RGO) to construct nacre-like composites, but achieving a combination of excellent mechanical, electrical and thermal properties remains challenging. Herein, a new strategy of using polyacrylamide-grafted cellulose nanocrystals (CNC-<em>g</em>-PAM) as both the mortar and reinforcing agent is proposed to construct nacre-like RGO based composites with high strength, toughness and electrical/thermal conductivity. The CNC-<em>g</em>-PAM/RGO composite films were prepared by an evaporation induced self-assembly method and subsequent chemical reduction. The grafted PAM chains on CNCs are crucial for regulating the film structure and properties, as they can interact with oxygen-containing functional groups on GO or RGO through hydrogen bonds to improve interfacial interactions. The optimum 6%-CNC-<em>g</em>-PAM/RGO composite film showed a tensile strength of 296.10 MPa and a toughness of 18.26 MJ m<small>⁻³</small>, which are 3.31 and 6.92 times those of RGO films, respectively. Moreover, it exhibited good electrical conductivity (<em>σ</em>, 17 342 S m<small>⁻¹</small>) and in-plane thermal conductivity (K, 39.82 W (m K)<small>⁻¹</small>). In contrast, the 6%-CNC/RGO composite film showed a tensile strength of 102.62 MPa, a toughness of 4.34 MJ m<small>⁻³</small>, <em>σ</em> of 10 629 S m<small>⁻¹</small> and <em>K</em> of 14.03 W (m K)<small>⁻¹</small>. Therefore, this work provides an effective strategy to improve the properties of nacre-like RGO based composites, which can promote their application in flexible electronics.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 8","pages":" 3128-3139"},"PeriodicalIF":2.7,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430659","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation of a salt-thickening polymer by the quaternization of welan gum","authors":"Yuheng Tao, Mingxi Qin, Lingyu Ruan, Hongyan Lin, Qing Qing, Yue Zhang and Liqun Wang","doi":"10.1039/D4NJ05249H","DOIUrl":"https://doi.org/10.1039/D4NJ05249H","url":null,"abstract":"<p >Welan gum (WG) is widely used in food, petrochemical, and other industries owing to its excellent thixotropy and water solubility. However, WG is susceptible to high temperatures as well as inorganic cations, resulting in a decrease in its viscosity. Nowadays, modifications and optimization of WG have further expanded its applications. In this work, a cationic welan gum (CWG) biopolymer was developed from WG by introducing quaternary ammonium groups. FTIR results confirmed the partial incorporation of cations into the WG chains. Moreover, the degree of substitution calculated based on the elemental analysis and molecular weight results correlated positively with the viscosity. Furthermore, the rheological properties, viscoelasticity, temperature resistance, and salt resistance of WG and CWG solutions were investigated and compared with those of polyacrylamide. It was observed that the viscosity of CWG was increased by 45–120% compared to that of WG. In high-temperature and high-salt environments, the viscosity of CWG increased by 2–5 times compared to that of WG and 4–14 times compared to that of HPAM. Thus, CWG showed superior temperature and salt resistance, especially in high-salinity solutions. This indicates that CWG is a ideal candidate for tertiary oil recovery in high-temperature and high-salt conditions.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 8","pages":" 3207-3217"},"PeriodicalIF":2.7,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural and thermal properties of 3-substituted quinazolinone Schiff base conjugates†","authors":"Milenko Korica, Mario Komar, Maja Molnar, Vinko Nemec, Dominik Cinčić and Tomislav Balić","doi":"10.1039/D4NJ04028G","DOIUrl":"https://doi.org/10.1039/D4NJ04028G","url":null,"abstract":"<p >Quinazolinone Schiff base conjugates have recently attracted considerable attention from the scientific community due to their potential application as anti-cancer drugs and promising multidentate ligands. Unfortunately, reports dealing with the structural characterization of these compounds are incomprehensibly scarce. To explore the supramolecular features of these perspective compounds we have prepared and crystallized four quinazolinone Schiff base conjugates (<strong>1</strong> = 3-{(<em>E</em>)-[(2-chlorophenyl)methylidene]amino}-2-methylquinazolin-4(3<em>H</em>)-one, <strong>2</strong> = 3-{(<em>E</em>)-[(2,4-dihydroxyphenyl)methylidene]amino}-2-methylquinazolin-4(3<em>H</em>)-one, <strong>3</strong> = 3-{(<em>E</em>)-[(2,3-dihydroxyphenyl)methylidene]amino}-2-methylquinazolin-4(3<em>H</em>)-one and <strong>4</strong> = 3-[(<em>E</em>)-benzylideneamino]-2-methylquinazolin-4(3<em>H</em>)-one). Single crystals were obtained by recrystallization of crude products from different solvents, and crystal structures were determined by single crystal X-ray diffraction. Considering their molecular structure, these compounds are similar, with the most pronounced difference being the dihedral angle between the two aromatic systems. In the crystal state, compounds with –OH groups on the benzene ring (<strong>2</strong> and <strong>3</strong>) are primarily connected by strong O–H⋯N hydrogen bonds, and unsubstituted (<strong>4</strong>) and Cl-substituted (<strong>1</strong>) compounds <em>via</em> N–H⋯O and C–H⋯O hydrogen bonds. Thermal analysis results have shown that among these compounds the 2,4-OH substituted <strong>2</strong> (226 °C) has the highest melting point, followed by 2,3-OH substituted <strong>3</strong> (201 °C), unsubstituted <strong>4</strong> (192 °C), and the Cl-substituted <strong>1</strong> (159 °C). Additional Hirshfeld surface analysis and intermolecular energy calculations indicate that hydrogen bonds have the largest impact on thermal stability and that dispersive interactions are important for stability, but can be sterically hindered by bulky substituents on aromatic systems.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 8","pages":" 3067-3077"},"PeriodicalIF":2.7,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/nj/d4nj04028g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430653","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An experimental and DFT study of the reaction between dichloroethylene carbonate and triethylamine in dimethyl carbonate†","authors":"Junfeng Teng, Lili Wang, Fang Zong, Xiaoyan Sun and Shuguang Xiang","doi":"10.1039/D4NJ04456H","DOIUrl":"https://doi.org/10.1039/D4NJ04456H","url":null,"abstract":"<p >The reaction between dichloroethylene carbonate and triethylamine is the key side process in the synthesis of vinyl carbonate. Quantitative experiments revealed a DCEC : TEA molar ratio of 1 : 2, indicating that the initial product, chlorovinyl carbonate (CLVC), further reacts with TEA. Triethylamine hydrochloride, CO<small>₂</small>, CO, chloroethane, and a small amount of chloromethane were identified as reaction products. Product analysis using alternative amines and solvents confirmed the origin of chloroethane from TEA and CO<small>₂</small>/CO primarily from DCEC, with chloromethane originating from DMC. Density functional theory (DFT) calculations elucidated the mechanism of triethylamine hydrochloride and chloroethane formation, revealing a chain propagation pathway for HCl elimination from chlorovinyl chloride (CLVC). Within this pathway, the initial activation is facilitated by triethylamine, while subsequent activations are mediated by a reactive intermediate generated in the preceding step. The initial HCl elimination from CLVC was identified as the rate-determining step. A competing pathway involving attack by TEA at the chlorine-bearing carbon of CLVC leads to a quaternary ammonium salt intermediate, which decomposes to chloroethane. This study provides significant theoretical insight for understanding the side reactions in the synthesis of vinyl carbonate.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 9","pages":" 3507-3515"},"PeriodicalIF":2.7,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143475035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of acidic functional groups in a carbon-supported Pd catalyst on efficient acetylene dicarbonylation, followed by hydrogenation to dimethyl succinate†","authors":"Jing Li, Zhanwei Ma, Dongwei Wang, Yu Chen, Zhongliao Wang and Bin Hu","doi":"10.1039/D4NJ04738A","DOIUrl":"https://doi.org/10.1039/D4NJ04738A","url":null,"abstract":"<p >Dimethyl succinate (DMS) is a key raw material for polybutylene succinate (PBS) production, and developing sustainable, low-cost processes and efficient heterogeneous catalysts holds significant economic value. Herein, we demonstrated an efficient one-pot, two-step method using acetylene, CO, and H<small>₂</small> to produce DMS, in which the Pd/HAC-5 catalyst exhibited optimal activity, achieving an 85.2% acetylene conversion and &gt;99% hydrogenation conversion in the second step. The Pd/HAC catalysts were prepared by loading [Pd<small>₂</small>(μ-CO)<small>₂</small>Cl<small>₄</small>]<small>₂</small><small>⁻</small> onto nitric acid-washed activated carbon using a low-temperature impregnation method. Additionally, the ratios of dimethyl maleate (DMM) and dimethyl fumarate (DMF) in the reaction solution had no impact on the hydrogenation conversion. The introduction of surface acidic oxygen-containing functional groups facilitated the uniform anchoring of Pd nanosheets on the activated carbon surface and provided more medium-acid sites. Boehm titration method was used to quantitatively analyze the concentration of acidic groups, and further combined with density functional theory (DFT) calculations, the carboxyl group was confirmed as the main adsorption site for acetylene. Based on the above research, a possible mechanism for the dicarbonylation and hydrogenation reactions was proposed.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 8","pages":" 3109-3118"},"PeriodicalIF":2.7,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430657","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced supercapacitor performance using a nitrogen doped graphene quantum dots/manganese dioxide/tin-organic framework (NGQDs/MnO2/Sn-MOF) hybrid electrode†","authors":"Azhar Saeed, Haseebul Hassan, Abdullatif Hakami, M. Musa Saad H.-E., Kashif Masood, Muhammad Waqas Iqbal and Sidra Mumtaz","doi":"10.1039/D4NJ05331A","DOIUrl":"https://doi.org/10.1039/D4NJ05331A","url":null,"abstract":"<p >The composite material manganese dioxide and tin-based metal–organic framework doped with nitrogen-doped graphene quantum dots (NGQDs/MnO<small>₂</small>/Sn-MOF) was successfully synthesized <em>via</em> a hydrothermal method. The structure was thoroughly characterized using BET, XPS, SEM, and XRD analyses. This unique architecture not only enhances the electrode's conductivity but also facilitates efficient ion and electron transport during the electrochemical energy storage process. The NGQDs/MnO<small>₂</small>/Sn-MOF composite achieved an impressive capacity of 2130 C g<small>⁻¹</small>. When assembled into an asymmetric supercapacitor (ASC), with the NGQDs/MnO<small>₂</small>/Sn-MOF as the positive electrode and activated carbon (AC) as the negative electrode, the device demonstrated a specific capacitance of 272 C g<small>⁻¹</small>. It exhibited excellent electrochemical performance, achieving energy and power densities of 65.18 W h kg<small>⁻¹</small> and 1200 W kg<small>⁻¹</small>, respectively. This study presents a novel approach for the rational design of well-oriented MOF arrays and an innovative material preparation technique, offering significant potential for advanced applications in the field of asymmetric supercapacitors.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 8","pages":" 3078-3088"},"PeriodicalIF":2.7,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430654","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancing propane dehydrogenation by stabilizing the interface systems on porous single-crystalline oxides†","authors":"Xun Li, Fangyuan Cheng and Kui Xie","doi":"10.1039/D4NJ04548C","DOIUrl":"https://doi.org/10.1039/D4NJ04548C","url":null,"abstract":"<p >The non-oxidative dehydrogenation of propane (PDH) is a key technology for the production of propylene. However, the PDH reaction typically requires the involvement of catalysts at high temperatures. Therefore, the development of stable and efficient catalysts, while simultaneously enhancing propane conversion rates and propylene selectivity, represents a key challenge. The structure of porous single-crystalline (PSC) particles integrates nanoscale single crystal frameworks and uniform pores, featuring long-range ordered lattices and well-defined surfaces, which offers significant advantages in the application of PDH. Here we design the growth of PSC SnO<small>₂</small> and PSC CdO particles, stabilizing oxygen vacancies (V<small>_O</small>) on the lattice surfaces and constructing active metal–oxide interface systems. The PSC Ni/SnO<small>₂</small> and PSC Ni/CdO interfaces effectively promote C–H bond activation, which enhances the catalytic activity with the appropriate surface V<small>_O</small>, thus improving the catalytic performance for the PDH. It is demonstrated that the propane conversion rates of the PSC Ni/SnO<small>₂</small> and PSC Ni/CdO catalysts reach 7.6% and 8.7%, respectively, with propylene selectivity as high as 84% and 88% at a lower temperature of 560 °C. This work provides a new reference for designing stable and efficient porous solid-phase catalysts.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 8","pages":" 3089-3095"},"PeriodicalIF":2.7,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Retraction: String ball-like SnS2/ZnTe heterostructures with improved bifunctional photo/electrocatalytic activity towards overall water splitting","authors":"Muhammad Awais, Sidra Aslam, Muhammad Naeem Ashiq, Misbah Mirza and Muhammad Safdar","doi":"10.1039/D5NJ90013A","DOIUrl":"https://doi.org/10.1039/D5NJ90013A","url":null,"abstract":"<p >Retraction of ‘String ball-like SnS<small>₂</small>/ZnTe heterostructures with improved bifunctional photo/electrocatalytic activity towards overall water splitting’ by Muhammad Awais <em>et al.</em>, <em>New J. Chem.</em>, 2024, <strong>48</strong>, 3247–3257, https://doi.org/10.1039/D3NJ04353C.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 6","pages":" 2495-2495"},"PeriodicalIF":2.7,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/nj/d5nj90013a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143107658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}