New Journal of Chemistry最新文献

{"title":"Simultaneous promotion of lattice oxygen mechanism and chloride resistance via iron doping in cobalt sulfide toward robust seawater splitting","authors":"Huijun Zhu, Zekai Zhu, Yuying Meng, Lei Feng, Bing Du, Dahai Zeng, Wenbiao Zhang and Qingsheng Gao","doi":"10.1039/D6NJ01723A","DOIUrl":"https://doi.org/10.1039/D6NJ01723A","url":null,"abstract":"<p >Triggering the lattice oxygen oxidation mechanism is crucial for enhancing oxygen evolution reaction (OER) performance; yet, effectively boosting lattice oxygen participation and stability remains a challenge. Herein, iron-doped cobalt sulfides (Fe–CoS<small>_<em>x</em></small>) on carbon cloth are successfully synthesized <em>via</em> a one-step electrodeposition method. The optimal CoFe<small>_0.16</small>S<small>_<em>x</em></small> electrocatalyst exhibits remarkable OER performance, requiring overpotentials of only 220 and 300 mV to achieve 100 and 500 mA cm<small>⁻²</small> in alkaline seawater, respectively, along with outstanding stability for over 125 h. Comprehensive characterization reveals that Fe doping plays multiple critical roles: (i) it significantly strengthens the adsorption of hydroxide ions (OH<small>⁻</small>), accelerates the <em>in situ</em> reconstruction of the catalyst surface and facilitates the deep oxidation of CoOOH to CoO<small>₂</small>, thereby promoting a more efficient LOM pathway; and (ii) it stabilizes sulfate ions on the reconstructed surface, forming a protective layer that electrostatically repels chloride ions. These endow the catalyst with superior corrosion resistance and stable OER activity in chloride-containing alkaline electrolytes. This work provides an effective multifunctional doping strategy and mechanistic insights for the design of high-performance, stable OER electrocatalysts.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 25","pages":" 10694-10704"},"PeriodicalIF":2.6,"publicationDate":"2026-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336721","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":"Machine-learning–driven exploration of HTL effects in Mg3SbBr3 perovskite solar cells for ultra-high efficiency","authors":"Tanvir Al Galib, Md. Asikul Islam, Md Masum Mia, Rihan Akter, Md. Faruk Hossain, Nacer Badi, Noureddine Elboughdiri, Mongi Amami, Lamia Ben Farhat, Jehan Y. Al-Humaidi and Md. Ferdous Rahman","doi":"10.1039/D6NJ00219F","DOIUrl":"https://doi.org/10.1039/D6NJ00219F","url":null,"abstract":"<p >Creating efficient and durable lead-free perovskite solar cells continues to be a major obstacle in advancing environmentally sustainable photovoltaic solutions. In this study, an extensive computational analysis of Mg<small>₃</small>SbBr<small>₃</small>-based perovskite solar cells is performed by combining SCAPS-1D device modeling with machine learning approaches to uncover key efficiency-limiting factors and practical routes for performance enhancement. The impact of various non-ideal factors, such as light absorption losses, defect-driven recombination in the bulk and at interfaces, electrical resistance losses, and temperature-related effects, is examined in a structured and detailed manner. Device configurations incorporating different hole transport materials, specifically CNTS, PbS–TBAI, and spiro-OMeTAD, are systematically compared and assessed. When optimized within physically reasonable limits, the CNTS-based device structure (FTO/TiO<small>₂</small>/Mg<small>₃</small>SbBr<small>₃</small>/CNTS/Au) delivers the best overall performance, showing higher open-circuit voltage, improved fill factor, and better long-term stability as a result of superior energy band matching and reduced recombination at the interfaces. Machine learning models developed using datasets generated from SCAPS simulations show strong predictive reliability and offer clear, interpretable understanding of how defect concentrations, energy band matching, and charge transport properties influence device performance. Notably, all simulated solar cell metrics are interpreted in the context of well-known thermodynamic constraints and the Shockley–Queisser limit, with the stated efficiency values reflecting theoretical maxima under ideal conditions rather than results that can be directly achieved in experiments. This work identifies Mg<small>₃</small>SbBr<small>₃</small> as a strong candidate for lead-free light absorption and emphasizes that integrating physics-driven simulations with transparent machine learning methods offers a practical and effective approach for steering the informed development of future eco-friendly perovskite solar cells.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 24","pages":" 10129-10152"},"PeriodicalIF":2.6,"publicationDate":"2026-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148285344","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":"An ionic-liquid-based low-dimensional fluorosensor for ultrasensitive detection of perchlorate ions in aqueous media","authors":"Subekchha Pradhan and Sudhir Kumar Das","doi":"10.1039/D6NJ00887A","DOIUrl":"https://doi.org/10.1039/D6NJ00887A","url":null,"abstract":"<p >An anthracene-coupled phenanthroimidazolate-based ionic liquid (<strong>APIL</strong>) is synthesized and processed <em>via</em> reprecipitation to yield its microstructured form (<strong>mAPIL</strong>). Structural and morphological characterization studies were performed using spectroscopic and microscopic techniques. Neat <strong>APIL</strong> displays bluish green photoluminescence upon excitation with 365 nm UV light; however, its emission is perceived as bright green-yellow by the naked eye, and it can be used as a fluorescent security ink under solvent-free conditions. In an aqueous suspension, <strong>mAPIL</strong> displays weak fluorescence, which is significantly enhanced upon exposure to ClO<small>₄</small><small>⁻</small> ions, driven by ion-induced molecular clustering, enabling sensitive detection with a limit of detection (LOD) of 12.7 nM, substantially below the regulatory limit established by the EPA for drinking water. A portable detection kit was fabricated for real-world applications, and performance validation using spiked environmental samples confirmed the system's practical utility. The present work demonstrates a promising strategy for the design of ionic-liquid-derived nanofluorosensors for ecological monitoring of hazardous ions, such as perchlorate.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 25","pages":" 10400-10410"},"PeriodicalIF":2.6,"publicationDate":"2026-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336679","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":"Optimization of the transesterification process of glycerol and diethyl carbonate to synthesize glycerol carbonate using a response surface methodology (RSM) approach","authors":"Zati Ismah Ishak, Yatimah Alias, Rozita Yusoff, Nor Asrina Sairi, Mohd Azlan Kassim and Mohamed Kheireddine Taieb Aroua","doi":"10.1039/D5NJ03713A","DOIUrl":"https://doi.org/10.1039/D5NJ03713A","url":null,"abstract":"<p >Glycerol carbonate (GC) is a value-added chemical widely produced through the transesterification of glycerol with dialkyl carbonates. In the present study, the optimization of glycerol transesterification with diethyl carbonate using 1-ethyl-3-methylimidazolium acetate ([Emim][Ac]) as a catalyst was investigated using response surface methodology (RSM). The experiments were carried out using a central composite design (CCD) to evaluate the effects of important parameters including reaction temperature (110.0 °C to 130.0 °C), reaction time (1.5 hours to 2.5 hours), substrate ratio (1.5 to 2.5 equivalent ratio) and catalyst loading (0.30 mol% to 0.70 mol%) on two responses, glycerol conversion and GC yield. The developed quadratic models showed good agreement between predicted and experimental values, with coefficients of determination (<em>R</em><small>²</small>) of 0.93 and 0.96 for glycerol conversion and GC yield, respectively. The optimum conditions were found to be 118.0 °C at 1.8 hours with a 2.2 diethyl carbonate/glycerol ratio and 0.42 mol% [Emim][Ac] to obtain 92.40% glycerol conversion and a GC yield of 91.80%. Reaction temperature was identified as the most influential parameter affecting both responses. The results demonstrate that [Emim][Ac] is an efficient ionic liquid catalyst for glycerol valorization <em>via</em> transesterification. The integration of catalytic evaluation with statistically guided optimization provides a systematic approach for improving GC synthesis under relatively mild reaction conditions.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 23","pages":" 9702-9711"},"PeriodicalIF":2.5,"publicationDate":"2026-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148247588","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":"Synthesis, photoluminescence and stimuli-responsive properties of multifluorinated tetraphenylethylene-based dialdehydes","authors":"Mengqi Zhang, Pengze Yan, Dan Li, Jinling Miao, Guangning Liu, Xuchuan Jiang and Yong Nie","doi":"10.1039/D6NJ01486K","DOIUrl":"https://doi.org/10.1039/D6NJ01486K","url":null,"abstract":"<p >Through the synergistic effects of substituents, it may be possible to fine-tune the stacking structures and luminescence properties of organic light-emitting compounds. In this work, four tetraphenylethylene (TPE) derivatives (<strong>1–4</strong>) with different numbers of fluorine/formyl substituents at different positions were synthesized <em>via</em> Suzuki–Miyaura cross coupling reactions. Compounds <strong>1</strong> and <strong>2</strong> feature two formyl groups at the 3-position of the phenyl rings, while <strong>3</strong> and <strong>4</strong> carry two formyl groups at the 4-position. Among these, <strong>1</strong> and <strong>3</strong> are difluorinated derivatives, whereas <strong>2</strong> and <strong>4</strong> are tetrafluorinated ones. Owing to the distinct substitution patterns, compounds <strong>1</strong>–<strong>4</strong> exhibit varying aggregation-induced emission (AIE) behaviors in THF/H<small>₂</small>O and distinct mechanofluorochromic properties in the solid state, compared to their fluorine-free and monoaldehyde analogues. Notably, compound <strong>3</strong> demonstrates a high solid-state luminescence quantum yield of 0.89 without mechanochromism, while compound <strong>4</strong> exhibits a pronounced mechanochromic red-shift of 52 nm, significantly larger than those observed for the other TPE derivatives. In contrast, compounds <strong>2</strong> and <strong>3</strong> showed no mechanofluorochromism under the same conditions. Remarkably, compound <strong>1</strong> displays excitation-dependent emissions across all aggregated states (crystal, powder, ground and fumed/annealed ground samples), a feature absent in the other compounds. Compared to the TPE analogues with only fluorine substituent, the two formyl groups induced emission red-shift and enhanced stimuli-responsive properties. In addition, compound <strong>3</strong> exhibits faster fluorescent chemosensing towards hydrazine than its non-fluorinated analog.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 25","pages":" 10491-10503"},"PeriodicalIF":2.6,"publicationDate":"2026-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336697","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":"The alloy donor strategy leverages both complementary polymer donors to enable highly efficient and stable ternary organic solar cells","authors":"Weihao Du, Zhongxin Zhou, Junfeng Sun, Yu Liu and Zhonglian Wu","doi":"10.1039/D6NJ00595K","DOIUrl":"https://doi.org/10.1039/D6NJ00595K","url":null,"abstract":"<p >With the rapid development of ternary organic photovoltaics (OPVs), exploring highly efficient matching ternary components has become a key issue. Herein, a ternary OPV was fabricated using J71 and PBDTTS-2FQx as donors and IT-4F as the acceptor. Binary devices based on J71:IT-4F and PBDTTS-2FQx:IT-4F achieved power conversion efficiencies (PCEs) of 9.52% and 6.44%, respectively. By leveraging the advantages of the two systems, a ternary OPV incorporating both donors was successfully prepared. With a weight ratio of J71:PBDTTS-2FQx:IT-4F of 0.85 : 0.15 : 1, the ternary OPV achieved an optimum PCE of 11.23%, along with improved short-circuit current density (<em>J</em><small>_SC</small>) and fill factor (FF). Moreover, the ternary OPVs exhibited substantially enhanced stability relative to the binary ones. The unencapsulated J71:IT-4F OPV retained 80% of its initial PCE after 530 h, while the unencapsulated ternary OPV retained 80% efficiency after 1000 h. This enhanced stability arises from the good compatibility between J71 and PBDTTS-2FQx, which facilitates the formation of an alloy-like donor phase.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 24","pages":" 10293-10301"},"PeriodicalIF":2.6,"publicationDate":"2026-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148285368","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":"Boosting microbial fuel cell performance by improving conductivity and electrogenic bacteria abundance on ZIF-67/Fe-polypyrrole","authors":"Yukun Ma, Lingping Wan, Yuxuan Chen, Huodi Wang, Jun Xuan, Qi Zhou, Yutao Wang, Zhengjie Liu and Yingqiang Sun","doi":"10.1039/D6NJ01056C","DOIUrl":"https://doi.org/10.1039/D6NJ01056C","url":null,"abstract":"<p >Constructing microbial fuel cells (MFCs) with conductive polypyrrole (PPy) as the anode is a promising strategy for simultaneous wastewater treatment and energy recovery. However, achieving both high loading of electrogenic microorganisms for the generation of electrons and high conductivity for efficient electron transfer is generally difficult for PPy-based anodes, which limits their practical application. We first constructed a bioanode through <em>in situ</em>-synthesized Fe<small>²⁺</small>-doped zeolitic imidazolate framework-67 (ZIF-67) on PPy (ZIF-67/Fe-PPy). ZIF-67/Fe-PPy increased the conductivity of the bioanode with a charge transfer resistance (<em>R</em><small>_ct</small>) of 36 Ω, lower than that of the PPy anode (75 Ω), which might have been due to the extended conjugated structures formed by pyrrole monomers and the redox cycle of Fe<small>²⁺</small>–Fe<small>³⁺</small>. Moreover, the redox cycle of Fe<small>²⁺</small>–Fe<small>³⁺</small> during the treatment of wastewater benefited the enrichment of electrogenic <em>Geobacter</em> species, thereby significantly enhancing the stability and power generation efficiency of the MFC. Besides the high conductivity, the <em>in situ</em>-synthesized ZIF-67/Fe-PPy microporous structure expanded the initial adsorption and biofilm growth surface area. This phenomenon led to a final microbial biomass density of 66.7 mg cm<small>⁻²</small> on ZIF-67/Fe-PPy, which was significantly greater than that of the CF electrode (20.9 mg cm<small>⁻²</small>), and the PPy electrode (40.5 mg cm<small>⁻²</small>). Consequently, a maximum power density of 2180 mW m<small>⁻²</small> was finally observed with 80% of COD removal from food-processing wastewater. This work enhances MFC performance by increasing the conductivity and porosity of a ZIF-67/Fe-PPy-based bioanode, providing a practical strategy for wastewater treatment and electricity recovery.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 22","pages":" 9581-9589"},"PeriodicalIF":2.5,"publicationDate":"2026-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148193761","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 hydrogen storage in TiVCrMn-based BCC alloys: a comparative study of Co, Ni, and Fe modifications","authors":"Jing Lin, Wen Hu, Dongwu Xin, Zekun Chen, Fangkuo Wang and Chengli Yao","doi":"10.1039/D6NJ00798H","DOIUrl":"https://doi.org/10.1039/D6NJ00798H","url":null,"abstract":"<p >Advanced hydrogen storage materials are essential for the development of safe and efficient hydrogen energy systems. Within the spectrum of potential candidates, the significant interest in V–Ti–Cr–Mn-based BCC solid solution alloys stems from their ability to offer both a high theoretical hydrogen storage density and kinetically favorable reactions. However, the stability of the monohydride phase (VH) in pure vanadium and some V-based alloys often leads to low reversible hydrogen storage capacities. This study investigates the effect of partially substituting Mn with Co, Ni, and Fe on the structural, thermodynamic, and kinetic properties of TiV<small>_1.2</small>Cr<small>_0.8</small>Mn<small>_0.3</small> BCC solid solution alloys. To investigate the effects of elemental substitution, four alloys – TiV<small>_1.2</small>Cr<small>_0.8</small>Mn<small>_0.3</small>, TiV<small>_1.2</small>Cr<small>_0.8</small>Mn<small>_0.15</small>Co<small>_0.15</small>, TiV<small>_1.2</small>Cr<small>_0.8</small>Mn<small>_0.15</small>Ni<small>_0.15</small>, and TiV<small>_1.2</small>Cr<small>_0.8</small>Mn<small>_0.15</small>Fe<small>_0.15</small> – were prepared <em>via</em> arc-melting. XRD analysis indicated that all samples maintained a single BCC phase. Furthermore, the observed systematic peak shift corresponded to variations in lattice constants, which is a consequence of the distinct metallic radii of the substituting elements. SEM-EDS mapping confirmed homogeneous elemental distributions in all alloys. The substitution of Mn with Co, Ni, and Fe regulated the hydrogen absorption capacity and plateau pressure. Specifically, the Fe-substituted alloy showed a favorable balance among capacity, plateau pressure, sorption kinetics, and cycling stability. The research offers critical insights into tailoring the hydrogen storage characteristics of TiVCrMn-based alloys <em>via</em> elemental substitution, providing a pathway to high-performance materials for storing hydrogen.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 25","pages":" 10612-10621"},"PeriodicalIF":2.6,"publicationDate":"2026-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336653","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":"Structure-based discovery of potent small-molecule inhibitors targeting the PD-1/PD-L1 interaction","authors":"Zhong Lin-Yi, Li Guang-Ping, Wang Cheng-su, Guo Hai-qiong, Hu Yong, Luo Ming-he, Ouyang Qin, Xu Ting, Wang Tao, Zhang Ning and Wang Yuan-Qiang","doi":"10.1039/D6NJ00836D","DOIUrl":"https://doi.org/10.1039/D6NJ00836D","url":null,"abstract":"<p >The PD-1/PD-L1 immune checkpoint is a central regulator of T-cell activity and a clinically validated target in cancer immunotherapy. While antibody-based therapies have achieved remarkable success, discovering small-molecule modulators capable of targeting the PD-1/PD-L1 interaction remains challenging due to the shallow and dynamic nature of the interface. In this study, structure-based virtual screening and molecular docking identified nine candidate compounds, among which ID23468559 and ID7844239 displayed favorable docking performance within a PD-1-associated pocket located at the PD-1/PD-L1 interaction interface. Surface plasmon resonance (SPR) analysis confirmed direct binding of the compounds to PD-1 with measurable binding affinity. Molecular dynamics simulations and MM/GBSA energy decomposition suggested that both molecules interact with key residues in the interface-relevant region, including Tyr68, Thr76, and Ile126 of PD-1, and may induce local changes in PD-1/PD-L1 interfacial contacts, supporting their binding in the modeled systems. Functionally, both compounds enhanced T-cell activation and increased tumor cell killing in a T cell-tumor co-culture system <em>in vitro</em>, as demonstrated by IL-2 secretion assays, LDH release, and CCK8 analyses. Collectively, these findings identify ID23468559 and ID7844239 as potential small-molecule modulators associated with PD-1-mediated immune regulation. This work presents an integrated computational–experimental pipeline for discovering PD-1-directed small molecules and provides a basis for future structure–activity relationship (SAR) optimization.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 24","pages":" 10302-10312"},"PeriodicalIF":2.6,"publicationDate":"2026-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148285370","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":"Synthesis and DFT studies of a new Zn(ii) coordination polymer containing a paddle-wheel hetero-ligand system as a catalyst for the degradation of microplastics","authors":"Vincent O. Adimula, Halimat O. Adekeye, Funsho A. Oniye, Emmanuel O. Adeniyi, Samson O. Owalude, Eric Hosten, Adeniyi S. Ogunlaja, Oluwatobi S. Oluwafemi and Adedibu C. Tella","doi":"10.1039/D6NJ01258B","DOIUrl":"https://doi.org/10.1039/D6NJ01258B","url":null,"abstract":"<p >We report the synthesis of a new zinc(<small>II</small>) coordination polymer ([Zn(MIM)<small>₂</small>(TPA)<small>₂</small>]) containing a hetero-ligand system of terephthalic acid (TPA) and 1-methylimidazole (MIM), designed for catalytic applications. Characterization of the compound was carried out using spectroscopic techniques, single crystal X-ray diffraction analysis (SCXRD), powder X-ray diffraction (PXRD), elemental analysis and transmission electron microscopy (TEM). SCXRD revealed a four-coordinate ZnN<small>₂</small>O<small>₂</small> polymeric paddle-wheel-like structure with the Zn(<small>II</small>) centre linked by two (µ-N)<small>₂</small> coordinated MIM and two (µ-O)<small>₂</small> coordinated TPA. The [Zn(MIM)<small>₂</small>(TPA)<small>₂</small>] is seen to crystallize in the triclinic crystal system with space group <em>P</em><img>. We further investigated the degradation of high-density polyethylene (HDPE) microplastics (MPs) using [Zn(MIM)<small>₂</small>(TPA)<small>₂</small>] as a catalyst with H<small>₂</small>O<small>₂</small> as an oxidant. Notably, the Fenton-like degradation reactions were observed to achieve degradation of the HDPE MPs into mainly oxidized fragments of C<small>₁₅</small>–C<small>₃₇</small> organics at neutral pH, suggesting a beneficial pathway for environmental applications. DFT studies, specifically molecular electrostatic potential (MESP) analysis, revealed a positive electrostatic potential for the Zn metal center and a negative electrostatic potential for the peroxide oxygen, which influences the stability of the compound. Furthermore, the calculated solvation energy of −11.49 kcal mol<small>⁻¹</small> confirmed the stability of the Zn–H<small>₂</small>O<small>₂</small> system in water.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 22","pages":" 9555-9567"},"PeriodicalIF":2.5,"publicationDate":"2026-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148193759","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}