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Choline Chloride Versus Choline Acetate: Anion Influence on Plasticizing Action in Starch/Chitosan Blends 氯化胆碱与醋酸胆碱:阴离子对淀粉/壳聚糖共混物塑化作用的影响。
IF 3 4区 化学
ChemPlusChem Pub Date : 2025-04-29 DOI: 10.1002/cplu.202500072
Susanna Romano, Serena De Santis, Chiara Frezza, Benedetta Malvagna, Daniele Rocco, Giovanni Sotgiu, Monica Orsini
{"title":"Choline Chloride Versus Choline Acetate: Anion Influence on Plasticizing Action in Starch/Chitosan Blends","authors":"Susanna Romano,&nbsp;Serena De Santis,&nbsp;Chiara Frezza,&nbsp;Benedetta Malvagna,&nbsp;Daniele Rocco,&nbsp;Giovanni Sotgiu,&nbsp;Monica Orsini","doi":"10.1002/cplu.202500072","DOIUrl":"10.1002/cplu.202500072","url":null,"abstract":"<p>Biopolymers have gained importance in various sectors such as biomedical, automotive, and agriculture, as well as in single-use food packaging. However, to make them competitive with traditional plastics, biopolymers require certain modifications, including the addition of plasticizers and/or blending with other macromolecules. This study aims to develop biodegradable films using starch blended with chitosan, plasticized by choline chloride [Ch][Cl], and choline acetate [Ch][OAc], an ionic liquid derived from choline. The decision to exploit the plasticizer ability of bio-based ionic compounds depends on their excellent properties, such as non-volatility, biodegradability, and low toxicity. The research evaluates the effects of varying starch and chitosan fractions, as well as the two plasticizers, on the properties of the resulting films. Morphology, chemical composition, crystallinity, mechanical properties, thermal stability, and wettability are evaluated through different techniques, such as scanning electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction analysis, thermogravimetric analysis, and performing mechanical and wettability tests. Characterization analyses highlight the primary influence of the anion on the properties of the different blends, suggesting the greater plasticizer capacity of the acetate anion.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143956946","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}
引用次数: 0
A Molecular-Level Exploration of Dopant-Free Pyrazine-Derived Hole Transport Materials: Investigation of Interfacial Interaction in Perovskite Photovoltaics. 无掺杂吡嗪衍生空穴传输材料的分子水平探索:钙钛矿光伏电池中界面相互作用的研究。
IF 3 4区 化学
ChemPlusChem Pub Date : 2025-04-27 DOI: 10.1002/cplu.202500124
Archana Sheshachala, Kavya S Keremane, Vighneshwar Ganesh Bhat, Subramanya Karunakar Shankar, Ivy M Asuo, Nutifafa Yao Doumon, Bed Poudel, Udaya Kumar Dalimba
{"title":"A Molecular-Level Exploration of Dopant-Free Pyrazine-Derived Hole Transport Materials: Investigation of Interfacial Interaction in Perovskite Photovoltaics.","authors":"Archana Sheshachala, Kavya S Keremane, Vighneshwar Ganesh Bhat, Subramanya Karunakar Shankar, Ivy M Asuo, Nutifafa Yao Doumon, Bed Poudel, Udaya Kumar Dalimba","doi":"10.1002/cplu.202500124","DOIUrl":"10.1002/cplu.202500124","url":null,"abstract":"<p><p>The development of innovative core structures and peripheral groups for organic hole-transporting materials (HTMs) continues to be a focal point in enhancing the performance of perovskite solar cells (PVSCs). This study reports the design and synthesis of dopant-free pyrazine-based HTMs. PS1 features a D-A-D type structure with pyrazine as the acceptor and 4,4'-dimethoxy triphenylamine (4,4'-OMe-TPA) as the donor, while PS2 adopts a D-π-A-π-D configuration with an additional thiophene unit as π-spacer along with 4,4'-OMe-TPA as donor. Both compounds are synthesized through a simple two-step synthetic procedure. These HTMs are subjected to structural, photophysical, electrochemical, theoretical, and photoelectrochemical studies with an emphasis on evaluation of structure-property relationships. Theoretical studies are conducted to explore the electronic distribution, optimized molecular structure, and frontier molecular orbitals. Their performance in PVSCs is systematically evaluated without adding dopants. PS2 exhibits superior photoluminescence quenching compared to PS1, indicating more efficient charge transfer from the perovskite layer. Notably, PS2 achieves a power conversion efficiency (PCE) of 11.9%, surpassing the performance of PS1 (PCE of 10.15%). These findings highlight the potential of adjusting the electron-deficient core and π-bridge units as an effective strategy to optimize the properties of HTMs and improve their performance in PVSC applications.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e2500124"},"PeriodicalIF":3.0,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143953847","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}
引用次数: 0
Molecular NiII Complexes as Bifunctional Electrocatalysts for O2 Evolution and Urea Electro-Oxidation Reaction 分子NiII配合物作为氧析出和尿素电氧化反应的双功能电催化剂。
IF 3 4区 化学
ChemPlusChem Pub Date : 2025-04-26 DOI: 10.1002/cplu.202500054
Niteesh Kumar, Lalita Wagh, Sajid Mehmood, Apurba K. Das, Tanmay Kumar Ghorai
{"title":"Molecular NiII Complexes as Bifunctional Electrocatalysts for O2 Evolution and Urea Electro-Oxidation Reaction","authors":"Niteesh Kumar,&nbsp;Lalita Wagh,&nbsp;Sajid Mehmood,&nbsp;Apurba K. Das,&nbsp;Tanmay Kumar Ghorai","doi":"10.1002/cplu.202500054","DOIUrl":"10.1002/cplu.202500054","url":null,"abstract":"<p>Developing resilient and robust electrocatalysts devoid of noble metals is vital for facilitating the generation of O<sub>2</sub>/H<sub>2</sub> from water electrolysis, particularly in catalyzing oxygen evolution reaction (OER) and urea oxidation reaction (UOR), respectively. Nickel-based catalysts have attracted as part of global efforts to produce hydrogen from urea-rich wastewater due to their high reaction rates and favorable long-term stability. Two new mononuclear Ni<sup>II</sup>-embedded complexes, namely, <b>[C</b><sub><b>26</b></sub><b>H</b><sub><b>38</b></sub><b>NiN</b><sub><b>4</b></sub><b>O</b><sub><b>4</b></sub>] (Complex 1) and <b>[C</b><sub><b>24</b></sub><b>H</b><sub><b>32</b></sub><b>NiF</b><sub><b>2</b></sub><b>N</b><sub><b>4</b></sub><b>O</b><sub><b>2</b></sub>] (Complex 2), are explored as a bifunctional catalyst for the OER and UOR herein. Complexes <b>1</b> and <b>2</b> crystallize in triclinic and monoclinic with space group <span></span><math></math>1 (2) &amp; <i>P</i> 21<i>/c</i> (14), respectively. The OER outcomes of Complex 1 exhibit excellent performance, featuring a lower overpotential of 220 mV and reduced Tafel slope value of 82 mV dec<sup>−1</sup> at a benchmarking current density of 10 mA cm<sup>−2</sup> in 1 M KOH compared to Complex 2. Additionally, the results of UOR indicate that Complex 1 only requires 1.30 V potential to achieve the same current density which is significantly lower than other counterparts and most reported materials. Chronopotentiometry analysis reveals that Complex 1 is stable up to a longer period of 100 and 20 h in 1 M KOH and alkaline urea electrolyte, respectively.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143956942","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}
引用次数: 0
Interfacially Active Components in Heavy Oil: Structure, Interfacial Behaviors, and Regulation Strategies 稠油中的界面活性组分:结构、界面行为和调控策略。
IF 3 4区 化学
ChemPlusChem Pub Date : 2025-04-23 DOI: 10.1002/cplu.202500064
Yang Xue, Changqing He, Yunhai Bai, Wenxue Jiang, Lin He, Hong Sui
{"title":"Interfacially Active Components in Heavy Oil: Structure, Interfacial Behaviors, and Regulation Strategies","authors":"Yang Xue,&nbsp;Changqing He,&nbsp;Yunhai Bai,&nbsp;Wenxue Jiang,&nbsp;Lin He,&nbsp;Hong Sui","doi":"10.1002/cplu.202500064","DOIUrl":"10.1002/cplu.202500064","url":null,"abstract":"<p>Natural interfacially active substances in heavy oil induce phenomena such as emulsification, deposition, hyperviscosity, and clogging through interfacial behaviors including adsorption, aggregation, and self-assembly, significantly impacting extraction and transportation processes in the petroleum industry. Although the macroscopic behaviors have been extensively studied, molecular-level mechanisms remain in debate, limiting the ability to control interfacial phenomena effectively. This review examines the active structures and molecular mechanisms of these substances in heavy oil, elucidating the unique behaviors of molecules such as asphaltenes and colloids in the oil phase and at phase interfaces. The study reveals how molecular structures, hydrogen bonding, <i>π</i>–<i>π</i> stacking, and external conditions affect their interfacial properties and summarizes strategies for regulating interfacial behaviors by adjusting molecular interactions. By providing new perspectives on the molecular behavior of interfacially active substances, this review establishes a scientific foundation for developing more efficient interfacial regulation strategies. These insights address specific issues in heavy oil extraction and processing while promoting broader advancements in molecular interface science, potentially guiding technological innovations in the energy and petrochemical industries.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143951360","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}
引用次数: 0
Glucose-Tuned Electrode–Electrolyte Interface Microenvironment for Electrosynthesis of Hydrogen Peroxide 过氧化氢电合成的葡萄糖调谐电极-电解质界面微环境。
IF 3 4区 化学
ChemPlusChem Pub Date : 2025-04-22 DOI: 10.1002/cplu.202500195
Shu-Hui Zhang, Hong-Kai Guo, Yi-Ming Zhang, Zhi Ma, Na-Na Tian, Zhong-Li Wang
{"title":"Glucose-Tuned Electrode–Electrolyte Interface Microenvironment for Electrosynthesis of Hydrogen Peroxide","authors":"Shu-Hui Zhang,&nbsp;Hong-Kai Guo,&nbsp;Yi-Ming Zhang,&nbsp;Zhi Ma,&nbsp;Na-Na Tian,&nbsp;Zhong-Li Wang","doi":"10.1002/cplu.202500195","DOIUrl":"10.1002/cplu.202500195","url":null,"abstract":"<p>Designing high performance and stable electrode–electrolyte interfaces for electrochemical synthesis of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) remains of great challenge. Herein, glucose tuned electrode–electrolyte microenvironment is created successfully due to the adsorption of graphite felt (GF). The Faraday efficiency of H<sub>2</sub>O<sub>2</sub> can be improved 30% by adding glucose to the electrolyte. Nuclear magnetic resonance, in situ attenuated total reflectance Fourier transform infrared, and molecular dynamics simulation confirm the existence of hydrogen bonding between glucose and water molecules in the local microenvironment, where the suitable *H supply environment favours the 2e<sup>−</sup> oxygen reduction reaction (ORR). This work provides a new method to improve 2e<sup>−</sup> ORR activity, proving the effectiveness of adding organic molecules to regulate the interfacial hydrogen bond environment.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143956528","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}
引用次数: 0
Unveiling the Secret Chemistry of Street Art by a Multitechnique Approach 用多技术方法揭示街头艺术的秘密化学。
IF 3 4区 化学
ChemPlusChem Pub Date : 2025-04-22 DOI: 10.1002/cplu.202500059
Elena C. L. Rigante, Francesca Modugno, Jacopo La Nasa, Silvia Pizzimenti, Tommaso R. I. Cataldi, Cosima D. Calvano
{"title":"Unveiling the Secret Chemistry of Street Art by a Multitechnique Approach","authors":"Elena C. L. Rigante,&nbsp;Francesca Modugno,&nbsp;Jacopo La Nasa,&nbsp;Silvia Pizzimenti,&nbsp;Tommaso R. I. Cataldi,&nbsp;Cosima D. Calvano","doi":"10.1002/cplu.202500059","DOIUrl":"10.1002/cplu.202500059","url":null,"abstract":"<p>In recent years, graffiti and street art have gained recognition as legitimate art forms, deserving of the same care and attention as traditional art. As a result, conservators and restorers are now working to develop standardized guidelines for the cleaning, conservation, and restoration of these vibrant works. Our study takes a closer look at the materials used in street art, specifically the spray varnishes used by artists. Samples from two murals created in 2021 in Bari, Italy, are analyzed using a range of advanced techniques such as attenuated total reflection Fourier-transform infrared spectroscopy, reversed-phase liquid chromatography coupled with UV-Vis and electrospray ionization mass spectrometry (MS), and laser desorption ionization MS as well as pyrolysis–gas chromatography/MS. Acrylic, polyvinyl acetate, and styrene–acrylic resins are identified as the primary binders used in street art spray varnishes, along with common additives such as polyethylene and polypropylene glycol. The organic dyes and pigments, such as yellow (PY74), orange (PO36), red (rhodamine), and blue (phthalocyanine) hues used to create colorful images of street art, are also characterized. This study demonstrates the importance of a multitechnique approach in understanding the complex chemistry of modern spray varnishes used in street art.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cplu.202500059","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143954202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Coupling Co, N Co-Doped Carbon Nanotubes and PtCo Nanoparticles for Boosting Oxygen Reduction Reaction Co, N共掺杂碳纳米管与PtCo纳米颗粒耦合促进氧还原反应。
IF 3 4区 化学
ChemPlusChem Pub Date : 2025-04-19 DOI: 10.1002/cplu.202500076
Wen Feng, Congyue Sun, Xiaojin Li, Xiliang Luo, Wenqi Liu
{"title":"Coupling Co, N Co-Doped Carbon Nanotubes and PtCo Nanoparticles for Boosting Oxygen Reduction Reaction","authors":"Wen Feng,&nbsp;Congyue Sun,&nbsp;Xiaojin Li,&nbsp;Xiliang Luo,&nbsp;Wenqi Liu","doi":"10.1002/cplu.202500076","DOIUrl":"10.1002/cplu.202500076","url":null,"abstract":"<p>The exploitation of an efficient and stable oxygen reduction reaction (ORR) catalyst plays a crucial role in the slow kinetics of the cathode in proton exchange membrane fuel cells. In this study, a catalyst loaded with PtCo alloys on Co and N co-doped carbon nanotubes (PtCoNC) is synthesized for oxygen reduction reaction, which has high activity and stability. The carbon nanotube structure provides efficient transport channels for reactant exchange and product transport, as well as provides a wealth of triple-phase sites, that improves the utilization of Pt. Further, the PtCoNC catalyst exhibits robust metal-support interactions, which can be attributed to the anchoring of the Co-N<sub><i>x</i></sub> sites to Pt. Theoretical calculations indicating an increase in binding energy and a reduction in layer spacing provide conclusive verification of the presence of augmented interactions between PtCo nanoparticles and the support. As a result, the low Pt-loaded (0.025 mg cm<sup>−2</sup>) PtCoNC catalyst demonstrates superior ORR activity to that of commercial Pt/C with an impressive half-wave potential of 0.893 V vs reversible hydrogen electrode (RHE) in 0.1 <span>M </span>HClO<sub>4</sub> solution. At 0.9 V vs RHE, its mass activity and specific activity are 3 and 2.6 times that of commercial Pt/C, respectively. It also shows better stability in acidic environment.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143952187","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}
引用次数: 0
Synthesis and Lubricating Properties of Bio-Based Lubricants from Palm Oil 棕榈油生物基润滑油的合成及其润滑性能研究。
IF 3 4区 化学
ChemPlusChem Pub Date : 2025-04-17 DOI: 10.1002/cplu.202500013
Jun Ye, Jiarui Zhang, Chaosheng Li, He Xu, Ming Sun, Lishu Xu, Lin Yu
{"title":"Synthesis and Lubricating Properties of Bio-Based Lubricants from Palm Oil","authors":"Jun Ye,&nbsp;Jiarui Zhang,&nbsp;Chaosheng Li,&nbsp;He Xu,&nbsp;Ming Sun,&nbsp;Lishu Xu,&nbsp;Lin Yu","doi":"10.1002/cplu.202500013","DOIUrl":"10.1002/cplu.202500013","url":null,"abstract":"<p>This study explores the synthesis of bio-lubricants derived from palm oil, highlighting its potential as a sustainable alternative to petroleum-based lubricants. Through epoxidation and subsequent ring-opening reactions using isoamyl alcohol, palmitic acid esters (PAE), with enhanced thermal and oxidative stability is developed. Optimal ring-opening reaction conditions, identified as 100 °C with <i>p</i>-toluenesulfonic acid as the catalyst. The synthesized bio-lubricant PAE, exhibits superior tribological performance, achieving lower friction coefficients and reduced wear scar diameters compared to the original palm oil. Comparing PAE with palm oil, the average coefficient of friction is reduced by 9.8%, the PB value increased from 82 to 88 kg, and the PD value increased from 620 to 800 kg. The average grinding spot diameter decreased from about 600 to 500 μm, a decrease of 16.7%. These findings highlight its potential as a sustainable and effective industrial lubricant. This study underscores the significance of chemical modification in enhancing the performance of bio-lubricants and contributes to the development of environmentally friendly alternatives to traditional petroleum-based products, offering sustainable solutions for industrial lubrication needs.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143958746","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}
引用次数: 0
High-Molecular-Weight Biodegradable CO2/Propylene Oxide/Epichlorohydrin Terpolymers with Outstanding Gas Barrier Performance Synthesized Using an Organoboron Catalyst 用有机硼催化剂合成具有优异气体阻隔性能的高分子量可生物降解CO2/环氧丙烷/环氧氯丙烷三元共聚物。
IF 3 4区 化学
ChemPlusChem Pub Date : 2025-04-17 DOI: 10.1002/cplu.202500175
Yufei Liang, Tingting Zhao, Shuanjin Wang, Dongmei Han, Sheng Huang, Wei Liu, Hui Guo, Min Xiao, Yuezhong Meng
{"title":"High-Molecular-Weight Biodegradable CO2/Propylene Oxide/Epichlorohydrin Terpolymers with Outstanding Gas Barrier Performance Synthesized Using an Organoboron Catalyst","authors":"Yufei Liang,&nbsp;Tingting Zhao,&nbsp;Shuanjin Wang,&nbsp;Dongmei Han,&nbsp;Sheng Huang,&nbsp;Wei Liu,&nbsp;Hui Guo,&nbsp;Min Xiao,&nbsp;Yuezhong Meng","doi":"10.1002/cplu.202500175","DOIUrl":"10.1002/cplu.202500175","url":null,"abstract":"<p>As the sole commercial polycarbonate derived from CO<sub>2</sub>, poly(propylene carbonate) (PPC) is still hindered by poor thermal stability and a low glass transition temperature. Herein, first, the terpolymerization of CO<sub>2</sub>, propylene oxide (PO), and epichlorohydrin (ECH) to synthesize PPC-ECH terpolymers via one-pot and metal-free method using multinuclear organoboron catalysts is reported. The PPC-ECH terpolymers with well-rounded properties can be easily synthesized by adjusting reaction conditions, monomer ratios, catalyst types, and loading. The molecular weight of the PPC-ECH terpolymer can reach up to 59.4 kg mol<sup>−1</sup>, which is the highest known. Notably, the synthesized PPC-ECH exhibits outstanding barrier performance with oxygen permeability as low as 1.31 cm<sup>3</sup> mm (m<sup>2</sup> day)<sup>−1</sup> and water vapor permeability as low as 0.016 g mm (m<sup>2</sup> day)<sup>−1</sup>, significantly lower than those of pure PPC or other common packaging materials. Importantly, the introduction of a small amount of ECH not only preserves the biodegradability of polycarbonate but also markedly enhances its mechanical properties, glass transition temperature, thermal stability, and flame retardancy, offering promising prospects for application in packaging materials.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143953963","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}
引用次数: 0
A Machine Learning Approach for Prediction of Faradaic Efficiency in Electrochemical CO2 Reduction on Nitrogen-Doped Carbon 用机器学习方法预测氮掺杂碳上电化学还原CO2的法拉第效率。
IF 3 4区 化学
ChemPlusChem Pub Date : 2025-04-15 DOI: 10.1002/cplu.202400766
Ganesan Raman
{"title":"A Machine Learning Approach for Prediction of Faradaic Efficiency in Electrochemical CO2 Reduction on Nitrogen-Doped Carbon","authors":"Ganesan Raman","doi":"10.1002/cplu.202400766","DOIUrl":"10.1002/cplu.202400766","url":null,"abstract":"<p>Nitrogen-doped carbon materials are promising catalysts for electrochemical CO<sub>2</sub> reduction, yet achieving high Faradaic efficiency for CO production remains challenging due to the competing hydrogen evolution reaction . To accelerate catalyst design, a machine learning-based stacked model is developed, integrating random forest and XGBoost (XGB) as base models with linear regression as a <i>meta</i>-model. This approach mitigates overfitting, achieving superior predictive performance (R<sup>2</sup> = 0.98 train, 0.91 test) compared to XGB alone (R<sup>2</sup> = 0.99 train, 0.86 test). SHapley Additive exPlanations (SHAP) analysis identifies pyridinic nitrogen (N) as a key driver of CO selectivity but reveals that its influence varies with different carbon substrates. SHAP interaction analysis uncovers a strong synergy between pyridinic-N and graphitic-N, where their combined impact on CO production exceeds their individual effects. Furthermore, the optimal pyridinic-N content depends on the carbon structure with distinct SHAP clustering for materials like graphene and carbon black. These insights provide a data-driven strategy for optimizing N-doped carbon catalysts, enabling targeted material selection to enhance CO<sub>2</sub> reduction to CO.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143959225","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}
引用次数: 0
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