ChemPlusChem最新文献_第6页

Strategy to Screen Donor and Acceptor Pairs for Organic Solar Cells Through Machine Learning 通过机器学习筛选有机太阳能电池供体和受体对的策略。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-08-10 DOI: 10.1002/cplu.70217

Sadhana Barman, Utpal Sarkar, Pratim Kumar Chattaraj

{"title":"Strategy to Screen Donor and Acceptor Pairs for Organic Solar Cells Through Machine Learning","authors":"Sadhana Barman, Utpal Sarkar, Pratim Kumar Chattaraj","doi":"10.1002/cplu.70217","DOIUrl":"10.1002/cplu.70217","url":null,"abstract":"Machine learning (ML) has been utilized in this study to screen optimal donor and acceptor counterparts of solar cell molecules based on the device efficiency. Almost 42 ML models are tested, among which random forest (RF) regression, light gradient boosting machine (LGBM), and Nu support vector regression (NuSVR) models appear to be the best models. The solar cell device performance defined by the device properties, i.e., photoconversion efficiency (PCE (%)), short-circuit current (Jsc (mA/cm2)), open-circuit voltage (Voc (V)), and donor and acceptor molecule's charge transfer (ΔN) are predicted using best ML model selected based on its high R2. Suitable resemblance of predicted and actual values is found for all those properties. Chemical reactivity parameters of donor and acceptor molecules have been utilized to screen the best donor and acceptor molecules based on their PCE (%) values. Synthetic accessibility assessment has also been considered as one of the parameters in the optimization process that signifies the ease of synthesis of the donor and acceptor molecules. This strategic ML framework is able to find the efficient donor and acceptor counterparts based on its chemical stability that directly influence solar cell performance, in short time and in an efficient way.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 8","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148700235","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

Nanostructured Cobalt-Based Electrocatalysts for Urea Oxidation: Mechanistic Insights, Nanoengineering Strategies, and Application Perspectives 纳米结构钴基尿素氧化电催化剂：机理、纳米工程策略和应用前景。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-08-09 DOI: 10.1002/cplu.70212

Mansor Hussain, Khadija Tabassum, Yuan Fu, Xinyi Ma, Abdur Rehman Nasrullah, Jia Liu

引用次数: 0

Graphene and Carbon Nitride-Based Catalysts Activating Persulfates Towards Oxidation of Benzyl Alcohol and Depolymerisation of Lignin Dimer 石墨烯和氮化碳基催化剂活化过硫酸盐催化苯甲醇氧化和木质素二聚体解聚。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-08-05 DOI: 10.1002/cplu.70224

Jiwen Wu, Shenghui Jiang, Yuqi Cao, Hongze Geng, Yirong Feng, Wei He

{"title":"Graphene and Carbon Nitride-Based Catalysts Activating Persulfates Towards Oxidation of Benzyl Alcohol and Depolymerisation of Lignin Dimer","authors":"Jiwen Wu, Shenghui Jiang, Yuqi Cao, Hongze Geng, Yirong Feng, Wei He","doi":"10.1002/cplu.70224","DOIUrl":"10.1002/cplu.70224","url":null,"abstract":"The structure–activity relationship between persulfate activation by carbon-based catalysts and organic compound oxidation is a key scientific issue. However, previous studies have paid insufficient attention to this topic. This article systematically elucidates this relationship and mechanism of action using modified carbon catalysts. Using selective oxidation of benzyl alcohol to benzaldehyde and lignin dimer depolymerisation as reaction models, nitrogen-doped graphene (NG-4) and CoFe2O4/g-C3N4 (30-CFO/BCN) composites were systematically characterised by XRD, XPS, EPR, and other techniques. In benzyl alcohol oxidation, NG-4 achieves 99.2% benzaldehyde selectivity via an electron-transfer-dominated non-radical pathway. Its performance is attributed to the synergistic interaction between pyridine nitrogen and ketone carbonyl, driving both radical and non-radical pathways. In lignin depolymerisation, 30-CFO/BCN composite catalyst activates persulfate to generate SO4•−-dominated radicals, achieving complete dimer conversion with 70.8% veratraldehyde yield. This enhanced activity is closely related to the increased Co2+/Co3+ ratio and oxygen vacancy concentration. Furthermore, incorporating this catalyst into functional hydrogel systems expands its application potential in conductive materials and wastewater treatment. This study provides fundamental insights into the reaction mechanisms of persulfate-based catalytic systems and offers theoretical guidance for catalyst design in green synthesis and biomass resource utilisation.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 8","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148676405","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

Bio-Inspired and Synergistic Ion Transport: Advancing the Frontiers of Lithium Extraction From Complex Aqueous Sources 生物启发和协同离子传输：推进从复杂水源提取锂的前沿。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-08-05 DOI: 10.1002/cplu.70215

Wenjing Jiang, Bo Wang, Lijun Yang, Jun Gao

{"title":"Bio-Inspired and Synergistic Ion Transport: Advancing the Frontiers of Lithium Extraction From Complex Aqueous Sources","authors":"Wenjing Jiang, Bo Wang, Lijun Yang, Jun Gao","doi":"10.1002/cplu.70215","DOIUrl":"10.1002/cplu.70215","url":null,"abstract":"The global demand for lithium has driven the pursuit of efficient extraction from complex sources like salt lake brine and seawater. Conventional membranes face a “permeability–selectivity trade-off,” especially under high salinity and competitive conditions. This review examines advances in lithium-selective membranes, from basic size-sieving and charge regulation to biomimetic channels using molecular recognition and asymmetric gating. Beyond these conventional approaches, we emphasize a pivotal and necessary paradigm shift in ion transport strategy to address the limitations of traditional “forward-flow” separation. Specifically, we highlight our recent research into the design of artificial cation–chloride cotransporters, which bypasses the constraints of salt-induced Debye screening by facilitating electroneutral ion pair migration, thereby enabling resilient lithium extraction from concentrated brines. Furthermore, we discuss the “reverse lithium extraction” paradigm, a strategic reassessment of separation strategy that prioritizes the selective retention of Li+ within the membrane matrix. By allowing competing cations to permeate freely while trapping the target species, this “reverse sieving” strategy effectively sidesteps the overwhelming competitive pressure characteristic of seawater mining. By analyzing the interplay between nanoconfinement chemistry and ion transport kinetics, this review provides a strategic roadmap for the development of the next generation of resilient separation materials for global lithium resource harvesting.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 8","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148676409","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

Na- and K-Iminophosphorane-Phosphine Oxide Complexes as Catalysts for ROP of rac-Lactide Na-和k -亚磷酸-氧化膦配合物对丙交酯ROP的催化作用

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-07-29 DOI: 10.1002/cplu.70213

Dolores-Judith Caballero-Jiménez, Omar-Jorge García-de-Jesús, Nazario Lopez, Miguel-Ángel Muñoz-Hernández

引用次数: 0

The Role of Cyclic Diketopiperazine in the Formation of Polypeptides on Silica Surfaces 环二酮哌嗪在二氧化硅表面多肽形成中的作用。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-07-26 DOI: 10.1002/cplu.70216

Ola El Samrout, Rita Arnesi, Samuele Mistrali, Chiara Nannuzzi, Gloria Berlier

{"title":"The Role of Cyclic Diketopiperazine in the Formation of Polypeptides on Silica Surfaces","authors":"Ola El Samrout, Rita Arnesi, Samuele Mistrali, Chiara Nannuzzi, Gloria Berlier","doi":"10.1002/cplu.70216","DOIUrl":"10.1002/cplu.70216","url":null,"abstract":"Diketopiperazine (DKP), a recurring product of silica-catalyzed amino acid polymerization, is a molecule of interest in the origin of life studies, as well in the industrial medicinal chemistry. Its role in the peptide bond formation reactions is controversial as it is considered sometimes as a stable, dead-end product for the oligomerization reaction. We tried to elucidate the parameters that govern the DKP opening on silica surfaces of low and high surface areas in the frame of glycine polymerization reaction, when DKP is adsorbed from gas and liquid phases, or subjected to temperature and humidity fluctuations cycles. The formed products were characterized by infrared spectroscopy, thermogravimetric analysis, and X-ray diffraction. The results reveal that DKP represents an efficient intermediate for the polymerization reaction leading to the formation of linear peptides on silica surfaces. Abundant oligomers with β-sheet secondary structures are formed depending on the DKP loading and the silica surface. The crucial role of the silica surface including the “nearly free” silanols in the adsorption, opening, and reaction of DKP to form linear chains was shown. These conclusions highlight the complexity of the DKP surface chemistry in the polymerization reaction and can improve the understanding when dealing with geochemical prebiotic scenarios.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 7","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13402219/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148589546","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

Recent Advances and Perspectives of Metal Clusters for Electrochemical Nitrogen Reduction 金属团簇在电化学氮还原中的研究进展与展望。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-07-26 DOI: 10.1002/cplu.70214

Khalid Aljohani, Terigelema Hao, Irshad Ahamd, Khaled O. Sebakhy, Bassam S. Aljohani, Ijaz Ali, Gao Li

{"title":"Recent Advances and Perspectives of Metal Clusters for Electrochemical Nitrogen Reduction","authors":"Khalid Aljohani, Terigelema Hao, Irshad Ahamd, Khaled O. Sebakhy, Bassam S. Aljohani, Ijaz Ali, Gao Li","doi":"10.1002/cplu.70214","DOIUrl":"10.1002/cplu.70214","url":null,"abstract":"The rapid intensification of anthropogenic nitrogen cycle perturbations and the energy-intensive nature of Haber–Bosch process have motivated the pursuit of sustainable routes for ammonia synthesis. Electrocatalytic nitrogen reduction reaction (NRR) represents a compelling strategy to convert inert N2 into NH3, yet its practical realization remains constrained by formidable activation barriers, sluggish kinetics, and strong competition from hydrogen evolution reaction. Well-defined metal clusters have emerged as a distinctive catalytic platform, offering tunable electronic structures and active motifs that bridge the gap between single-atom catalysts and nanoparticles. Our review establishes a unified framework for understanding cluster-enabled NRR, beginning with the physicochemical principles of N2 activation, including orbital interactions, reaction energetics, and key activity descriptors, while considering electrolyte and proton-coupled effects. We then analyze cluster characteristics such as size-dependent electronic behavior, geometric configurations, and support interactions, highlighting their implications for catalytic selectivity. A systematic overview of electrocatalytic platforms is presented, including metal clusters, bimetallic systems, heterostructures, and nitrogenase-inspired architectures, followed by critical perspectives on reproducibility, durability, and future development pathways. Looking ahead, the integration of operando characterization, theoretical modeling, and scalable synthesis is expected to accelerate the rational development of efficient and reliable cluster-based NRR systems.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 7","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148589577","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

Brave New Frameworks: Synthesis and Structural Properties of Novel Covalent Triazine Frameworks From Commercial Dicyanobenzenes for Photocatalytic Applications 全新框架：新型共价三嗪框架的合成及其光催化应用。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-07-19 DOI: 10.1002/cplu.202500665

Mads Lund Nygaard Nielsen, Ronghui Lu, Melissa Jane Marks, Rui Shi, Anja Verena Mudring, Marcel Ceccato, Jørgen Skibsted, Jacopo Catalano, Nina Lock

{"title":"Brave New Frameworks: Synthesis and Structural Properties of Novel Covalent Triazine Frameworks From Commercial Dicyanobenzenes for Photocatalytic Applications","authors":"Mads Lund Nygaard Nielsen, Ronghui Lu, Melissa Jane Marks, Rui Shi, Anja Verena Mudring, Marcel Ceccato, Jørgen Skibsted, Jacopo Catalano, Nina Lock","doi":"10.1002/cplu.202500665","DOIUrl":"10.1002/cplu.202500665","url":null,"abstract":"Covalent triazine frameworks (CTFs) have promising photocatalytic applications including water treatment and the conversion of CO2. This study investigates the utilization of the commercially available precursors 1,2-dicyanobenzene (1,2-DCB) and 1,3-dicyanobenzene (1,3-DCB) to synthesise novel CTF-type materials. The structure and properties of these materials are compared with those of the benchmark photocatalyst CTF-1, which is synthesised from 1,4-dicyanobenzene (1,4-DCB). Although the materials derived from 1,2-DCB and 1,3-DCB as well as 1,4-DCB contain triazine units characteristic of CTFs, the 2D and 3D structural properties differ substantially depending on the DCB precursor. The geometry of 1,2-DCB prevents the formation of ordered porous networks, leading to materials that lack semiconducting properties, hence without potential use in photocatalysis. By contrast, materials derived from 1,3-DCB show greater similarity to CTF-1, with a proposed extended 2D network structure, a high thermal stability, and visible light absorption. However, the crystallinity and overall surface area of the 1,3-DCB-derived products are lower than values reported for CTF-1. Photocatalytic activity towards the aerobic oxidation of benzylamine is demonstrated for the catalysts derived from 1,3-DCB and compared with materials prepared from 1,4-DCB. Overall, this study demonstrates that commercially available DCBs can form triazine-containing CTF-type materials with tuneable structural and optical properties.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 7","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13382192/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519819","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

Harnessing Mechanical Energy for Catalysis: Mechanisms, Materials, and Applications of the Emerging Piezocatalysis Frontier 利用机械能催化：新兴压电催化前沿的机制、材料和应用

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-07-17 DOI: 10.1002/cplu.70200

Yue Zhang, Yifan Chi, Tingting Li, Chunhe Cao, Yuepeng Liu, Yi Li

{"title":"Harnessing Mechanical Energy for Catalysis: Mechanisms, Materials, and Applications of the Emerging Piezocatalysis Frontier","authors":"Yue Zhang, Yifan Chi, Tingting Li, Chunhe Cao, Yuepeng Liu, Yi Li","doi":"10.1002/cplu.70200","DOIUrl":"https://doi.org/10.1002/cplu.70200","url":null,"abstract":"Driven by the urgent global water remediation demands, piezocatalysis, as an emerging green tech, has quickly become a massive research hotspot. Piezocatalysis breaks free from the high energy costs and strict operating conditions that often hold back traditional catalysts by directly converting mechanical energy into usable chemical energy. This review systematically tracks the design progress of piezocatalytic materials. This work provides an in-depth analysis of the dynamic mechanisms revealing how mechanical stress induces endogenous polarization fields to precisely regulate charge separation and reactive oxygen species (ROS) generation. We heavily focus on what is happening at the nanoscale-morphology tweaks, interface engineering, and polarization enhancement by tracing the evolutionary path of these materials. This article shed light on how active sites dynamically adapt under stress by pairing density functional theory calculations with in situ characterization. Finally, we map out the road ahead, tackling the macrolevel engineering challenges of mitigating nanomaterial fatigue, improving anticorrosion performance in complex waters, and designing viable continuous-flow reactors.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 7","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148467219","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

Peptide-Based Pseudo[2]- and [3]rotaxanes Assembled via Square-Planar Palladium Coordination 方面钯配位合成基于肽的伪[2]-和[3]轮烷。

IF 3.1 4区化学

ChemPlusChem Pub Date : 2026-07-14 DOI: 10.1002/cplu.70210

Takuma Shinoda, Chouma Kurihashi, Akio Miyazato, Issey Osaka, Koji Yamamoto, Yasuhito Koyama

{"title":"Peptide-Based Pseudo[2]- and [3]rotaxanes Assembled via Square-Planar Palladium Coordination","authors":"Takuma Shinoda, Chouma Kurihashi, Akio Miyazato, Issey Osaka, Koji Yamamoto, Yasuhito Koyama","doi":"10.1002/cplu.70210","DOIUrl":"10.1002/cplu.70210","url":null,"abstract":"Interlocked peptide molecules exhibit peptidase resistance as well as enzyme inhibitory activity, making them promising candidates for peptide-based drugs. Lasso peptides possess a [1]rotaxane structure, in which a peptide chain threads through the cavity of the cyclic peptide moiety. However, the construction of such peptide-based interlocked structures remains highly challenging, and the total chemical synthesis of natural lasso peptides has not yet been achieved. Here, we aim to develop a synthetic method for a peptide-based rotaxane using a metal-template strategy. A macrocyclic complex bearing a Pd(II) ion fixed by a pincer ligand is employed to examine the threading of Val-8mer in DMSO. Pseudorotaxane formation is assessed by characteristic 1H NMR shifts and DOSY measurements, and is confirmed by electrospray ionization mass spectrometry (ESI-MS). Titration and variable-temperature (VT) NMR experiments are also performed to elucidate the dynamic behavior of the rotaxanation. These results demonstrate the feasibility of creating lasso-peptide-like architectures via metal-templated rotaxanation, providing a new strategy for the synthesis of natural and artificial lasso peptides.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 7","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148443495","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