Chinese Journal of Chemical Physics最新文献

Selective synthesis of bio-based benzaldehyde using magnetic CoFe2O4@Biochar(HTR) catalyst 磁性CoFe2O4@Biochar（HTR）催化剂选择性合成生物基苯甲醛

4区化学

Chinese Journal of Chemical Physics Pub Date : 2026-02-01 DOI: 10.1063/1674-0068/cjcp2510165

Wanyun Tang, Yuehui Luo, Can Zhu, Nan Huang, Quanxin Li

{"title":"Selective synthesis of bio-based benzaldehyde using magnetic CoFe2O4@Biochar(HTR) catalyst","authors":"Wanyun Tang, Yuehui Luo, Can Zhu, Nan Huang, Quanxin Li","doi":"10.1063/1674-0068/cjcp2510165","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2510165","url":null,"abstract":"Developing green and efficient methods to acquire lignocellulose-based chemicals with high added value is beneficial for facilitating green chemistry and sustainable development. The goal of this study is to demonstrate that bio-based benzaldehyde, a noteworthy high-value chemical, is able to be directionally prepared from lignocellulosic biomass. This new controllable transformation was materialized by uniting catalytic-pyrolysis of lignocellulose to toluene intermediate and catalytic oxidation of toluene intermediate to bio-based benzaldehyde. This work also developed a highly active magnetic catalyst (CoFe2O4@Biochar(HTR)), achieving 77.1% benzaldehyde selectivity and 46.7% benzaldehyde yield using this catalyst. It was found that introducing the biochar carrier into the cobalt iron composite metal oxide catalyst enhanced hydroxyl radical formation and bio-based benzaldehyde synthesis. Based on catalyst characterizations and hydroxyl radical analysis, potential reaction mechanism for biobased benzaldehyde synthesis was proposed. This strategy may provide a beneficial pathway for developing high-value bio-based chemical (benzaldehyde) using renewable lignocellulosic biomass.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"39 1","pages":"125-135"},"PeriodicalIF":0.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147909832","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

Effect of catalyst concentration on the properties of bio-based epoxy vitrimer with dynamically adaptive networks 催化剂浓度对具有动态自适应网络的生物基环氧树脂性能的影响

4区化学

Chinese Journal of Chemical Physics Pub Date : 2026-02-01 DOI: 10.1063/1674-0068/cjcp2512180

Wenyan Zhang, Y. P. Chu, Chuang Li, Yao Fu

{"title":"Effect of catalyst concentration on the properties of bio-based epoxy vitrimer with dynamically adaptive networks","authors":"Wenyan Zhang, Y. P. Chu, Chuang Li, Yao Fu","doi":"10.1063/1674-0068/cjcp2512180","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2512180","url":null,"abstract":"Epoxy resins are widely employed in wind turbine blades, drone rotors, and automotive interiors due to their excellent mechanical properties and long service life. However, their insoluble and infusible cross-linked networks pose a significant recycling challenge, particularly with the impending retirement of the first generation of wind turbine blades. In this work, we reported a fully bio-based epoxy Vitrimer (FEP) incorporating a dual-dynamic covalent network design and systematically investigated the influence of the 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) catalyst on its curing kinetics, thermal/mechan- ical properties, dynamic exchange behavior, and degradation performance in a mild alkaline solution. Compared to conventional epoxy resins, FEP exhibited superior tensile strength and elongation at break at an optimal TBD concentration (2 wt%), achieving an excellent strength-toughness balance. The presence of TBD accelerated the exchange rates of both disulfide and ester bonds, endowing FEP with notable stress relaxation at elevated temperatures. Moreover, FEP demonstrated complete dissolution in 1 mol/L NaOH within 6 h at 25 °C. These results underscored the exceptional strength, toughness, and recyclability of FEP, positioning it as a promising, environmentally friendly matrix resin for next-generation applications in the new energy sector.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"39 1","pages":"136-144"},"PeriodicalIF":0.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"http://cjcp.ustc.edu.cn/hxwlxb/en/article/pdf/preview/10.1063/1674-0068/cjcp2512180.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147918550","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

Influence of intermolecular interactions on ion migration at 2D/3D perovskite interfaces 二维/三维钙钛矿界面分子间相互作用对离子迁移的影响

4区化学

Chinese Journal of Chemical Physics Pub Date : 2025-10-01 DOI: 10.1063/1674-0068/cjcp2508114

Pengyu Zhang, Wenli Su, Yubo Yang, Xiaofan Jiang, Wenkai Zhang

{"title":"Influence of intermolecular interactions on ion migration at 2D/3D perovskite interfaces","authors":"Pengyu Zhang, Wenli Su, Yubo Yang, Xiaofan Jiang, Wenkai Zhang","doi":"10.1063/1674-0068/cjcp2508114","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2508114","url":null,"abstract":"Passivating the surface defects of three-dimensional (3D) perovskite layers with two-dimensional (2D) perovskites is a critical strategy for achieving high efficiency and stability in perovskite solar cells. However, the dynamic evolution of 2D/3D interfaces under external stimuli such as thermal stress and longterm illumination significantly impacts device performance. In this study, we systematically investigate the role of intermolecular interactions in governing ion migration at 2D/3D interfaces by physically stacking three 2D perovskite, (BA)2PbI4 (BA=butylammonium), (PEA)2PbI4 (PEA=phenethylammonium), and (BDA)PbI4 (BDA=1,4-butane diammonium), with 3D perovskite-MAPbI3 (MA=methylammonium), followed by thermal annealing; and subsequent characterization was carried out using ultraviolet-visible (UV-Vis) absorption and femtosecond-transient absorption (fs-TA) spectra. Our findings reveal that small MA+ ions migrate from the 3D perovskite into the 2D perovskites, forming quasi-2D perovskites and introducing new decay pathways, while BA+ and PEA+ ions back-incorporate into the 3D lattice, causing a slight blue shift of 2–3 nm in exciton peaks. Notably, no significant ion migration is observed at the (BDA)PbI4/MAPbI3 interface due to strong hydrogen bonds, demonstrating superior robustness against ion movement. Further analysis indicates that the stability of 2D/3D interface is governed by intermolecular interactions, following the order: hydrogen bonds &gt; π-π stacking &gt; van der Waals forces. These findings highlight the pivotal role of molecular interactions in modulating ion migration at 2D/3D interfaces and provide a clear design principle for constructing stable 2D/3D heterojunctions by selecting diammonium cations with robust hydrogen bonds, offering key insights for the rational design of stable perovskite interfaces.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"38 5","pages":"649-658"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147914837","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

Wide-temperature butyronitrile-based electrolyte: Structure dynamics and solvation behavior 宽温丁腈基电解质：结构动力学和溶剂化行为

4区化学

Chinese Journal of Chemical Physics Pub Date : 2025-10-01 DOI: 10.1063/1674-0068/cjcp2507101

Tong Lin, Juan Zhao, Jianping Wang

{"title":"Wide-temperature butyronitrile-based electrolyte: Structure dynamics and solvation behavior","authors":"Tong Lin, Juan Zhao, Jianping Wang","doi":"10.1063/1674-0068/cjcp2507101","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2507101","url":null,"abstract":"Due to their high dielectric constant, low melting point, and high boiling point, nitrile-based solvents exhibit significant potential in wide-temperature-range electrolytes. In this study, a wide-temperature electrolyte system composed of lithium bis(trifluoromethanesulfonyl)imide (LiTFSI), dimethyl carbonate (DMC), and butyronitrile (BN) in a molar ratio of 1:3:9 was designed. Using variable-temperature infrared (IR) spectroscopy with carbonyl (C=O) and cyano (C≡N) groups as IR probes, combined with molecular dynamics simulations and density functional theory calculations, the temperature-dependent evolution of the Li+ solvation structure and molecular dynamics were systematically investigated over the range of −45 °C to 45 °C. The results show that the introduction of BN not only significantly enhances the low-temperature ionic conductivity and high-temperature stability of the electrolyte, but also optimizes the solvation structure and interfacial characteristics of lithium ions through strong coordination interactions. This work provides both theoretical in-sights and experimental support for the design of wide-temperature electrolytes.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"38 5","pages":"659-669"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147901211","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

The critical role of histidine in copper (II) coordination 组氨酸在铜（II）配位中的关键作用

4区化学

Chinese Journal of Chemical Physics Pub Date : 2025-09-09 DOI: 10.1063/1674-0068/cjcp2504054

Chunyang Wang, Wenzhe Zhou, Jinlong Wang, Xiqiu Qi, Kaijun Yuan, Xin-Xing Zhang

引用次数: 0

Coupling of a High-Temperature Ion Trap Reactor with an Electron-Spray-Ionization Source for Reactions of Mass-Selected Organometallic Ions 高温离子阱反应器与电子喷雾电离源耦合用于大量选择有机金属离子的反应

4区化学

Chinese Journal of Chemical Physics Pub Date : 2025-01-01 DOI: 10.1063/1674-0068/cjcp2507097

引用次数: 1

Boosting Bisphenol A Degradation through Activation of Persulfate by Iron-doped γ-MnO₂ 铁掺杂γ-MnO2活化过硫酸盐促进双酚A降解

4区化学

Chinese Journal of Chemical Physics Pub Date : 2025-01-01 DOI: 10.1063/1674-0068/cjcp2412159

引用次数: 0

Machine Learning-based Discovery of Metal-Organic Frameworks for Effective Iodine Capture in Nuclear Waste Management 基于机器学习的在核废料管理中有效捕获碘的金属有机框架的发现

4区化学

Chinese Journal of Chemical Physics Pub Date : 2025-01-01 DOI: 10.1063/1674-0068/cjcp2502018

引用次数: 1

Passivation with Ion Polarization for Perovskite Solar Cells 钙钛矿太阳能电池的离子极化钝化

4区化学

Chinese Journal of Chemical Physics Pub Date : 2025-01-01 DOI: 10.1063/1674-0068/cjcp2509140

Shengfeng Xiong, Rongzhi Zhu, Hui Cao, Chaozhi Zhang

{"title":"Passivation with Ion Polarization for Perovskite Solar Cells","authors":"Shengfeng Xiong, Rongzhi Zhu, Hui Cao, Chaozhi Zhang","doi":"10.1063/1674-0068/cjcp2509140","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2509140","url":null,"abstract":"Surface defects of metal halide perovskite increase the non-radiative recombination and cause loss of the power conversion efficiency (PCE) in perovskite solar cells (PSCs). In this work, we introduce an effective passivation on FAPbI3 perovskite using 2D perovskites in which halogen anions are polarized by alkaline earth metal cations. The best open-circuit voltage (<italic>V</italic>oc) of PSCs increases from 1.02 V to 1.10 V by the passivation of (MgBr)2PbI4, and accordingly PCE rises from 19.63% to 23.08%. It is found that the hole extraction ratio rises from 8.92% at the control FAPbI3/Spiro-OMeTAD interface to 45.33% at the passivated FAPbI3/(MgBr)2PbI4/Spiro-OMeTAD interface because of the surface repair of the perovskite film. As a consequence, the non-radiative recombination of charge carriers decreases drastically from 89.82% to 54.55% due to the drop of charge accumulation at the interface. Significantly, the effect of passivation is improved with the increase of polarization ability of alkaline earth metal ions. Passivation of (MgBr)2PbI4 has a rise of about 5% in PCE compared with that of (CaBr)2PbI4. The role of ion polarization in perovskites lies in the enhancement of the covalence property, leading to stronger binding of halogen anions by alkaline earth metal cations and inhibition of the formation of halogen vacancies.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"http://cjcp.ustc.edu.cn/hxwlxb/en/article/pdf/preview/10.1063/1674-0068/cjcp2509140.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147333230","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

Cesium- and Chlorine-Doped MAPbI₃ Perovskites under Open-Air Conditions for Efficient and Stable Photovoltaic Devices 露天条件下铯和氯掺杂MAPbI3钙钛矿用于高效稳定的光伏器件

4区化学

Chinese Journal of Chemical Physics Pub Date : 2025-01-01 DOI: 10.1063/1674-0068/cjcp2505057

引用次数: 0