ChemSusChem最新文献_第4页

Transfer-Aided Deep Learning for Life Cycle Assessment Prediction of Precursor Molecules 前体分子生命周期评估预测的迁移辅助深度学习。

IF 5.9 2区化学

ChemSusChem Pub Date : 2026-10-01 DOI: 10.1002/cssc.71053

Michael Y. Zhou, Frank Roschangar, Fabian Stiefel, Philip Schulze, Alexei A. Lapkin

{"title":"Transfer-Aided Deep Learning for Life Cycle Assessment Prediction of Precursor Molecules","authors":"Michael Y. Zhou, Frank Roschangar, Fabian Stiefel, Philip Schulze, Alexei A. Lapkin","doi":"10.1002/cssc.71053","DOIUrl":"10.1002/cssc.71053","url":null,"abstract":"To date the environmental impacts of production of most chemicals are unknown, hindering sustainable process evaluation and design. Life cycle assessment (LCA) is the most comprehensive method for estimating these environmental impacts but existing LCA databases cover a small fraction of the industrial chemicals. Environmental impact prediction models promise to bridge this gap; several models were published, with the apparent limitations of limited accuracy and applicability. The very small number of available LCA datasets for industrial chemicals is the major issue for developing environmental impact prediction models; this limits the domain of applicability and accuracy of the models. Here we show that a machine learning approach using transfer learning partially addresses these limitations. We found supervised pretraining on molecular price data increases model accuracy for three different deep learning model architectures, for two out of three different environmental impact categories. Taking the mean for model architectures, across all impacts, transfer learning increases R2 by 0.11, and reduces mean percentage absolute error by 2.5%. Our most accurate model for carbon footprint prediction achieves an R2 of 0.62, similar to existing literature benchmarks, and an overall prediction error of 22% for the organic precursors for six active pharmaceutical ingredients.","PeriodicalId":149,"journal":{"name":"ChemSusChem","volume":"19 19","pages":""},"PeriodicalIF":5.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cssc.71053","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Design Strategies and Advanced Research Methodologies of Iron-Group Transition Metal Electrocatalysts Toward Efficient Hydrogen Evolution in Water Splitting 面向水裂解高效析氢的铁基过渡金属电催化剂设计策略与先进研究方法

IF 5.9 2区化学

ChemSusChem Pub Date : 2026-09-30 DOI: 10.1002/cssc.71074

Yanru Yuan, Li Zhou, Xiaoyue Zheng, Meifang Huang, Jiwen Wu, Lulu Wang, Naiyan Liu, Jinlong Zheng

{"title":"Design Strategies and Advanced Research Methodologies of Iron-Group Transition Metal Electrocatalysts Toward Efficient Hydrogen Evolution in Water Splitting","authors":"Yanru Yuan, Li Zhou, Xiaoyue Zheng, Meifang Huang, Jiwen Wu, Lulu Wang, Naiyan Liu, Jinlong Zheng","doi":"10.1002/cssc.71074","DOIUrl":"10.1002/cssc.71074","url":null,"abstract":"The electrochemical hydrogen evolution reaction (HER) in overall water splitting is one of the core technological pathways for green hydrogen production. Developing nonprecious metal electrocatalysts with high activity, low cost, and earth abundance is critical for promoting their large-scale practical application. Transition metal materials, especially Fe, Co, and Ni, have attracted extensive research interest due to their unique electron configurations, abundant tunable active sites, and excellent economic feasibility. This study focuses on Fe-group transition metal electrocatalysts toward the HER, systematically elaborating on the fundamental reaction mechanisms and intrinsic catalytic properties of such materials. On this basis, we summarize key performance-enhancing strategies, including composition engineering, morphology engineering, interface engineering, defect and coordination engineering, external field-assisted strategies, and other strategies. Furthermore, this article outlines the vital roles of advanced multiscale characterization techniques and multiparadigm research methods including artificial intelligence, in the study of Fe-group electrocatalysts, and summarizes the latest advances in their applications for overall water-splitting devices. Finally, the key challenges regarding catalytic activity, structural stability, and mechanistic cognition of Fe-group electrocatalysts are discussed, and future research directions are proposed. This work aims to provide systematic theoretical guidance and reliable references for the rational design and practical development of high-efficiency Fe-group electrocatalysts.","PeriodicalId":149,"journal":{"name":"ChemSusChem","volume":"19 19","pages":""},"PeriodicalIF":5.9,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149079083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Ultrathin PTFE-Supported Composite Polymer Electrolyte Enabled by Metal–Organic Framework-Assisted Dual-Salt Regulation for Solid-State Lithium Metal Batteries 金属-有机框架辅助双盐调控的超薄聚四氟乙烯支撑复合聚合物电解质用于固态锂金属电池。

IF 5.9 2区化学

ChemSusChem Pub Date : 2026-09-29 DOI: 10.1002/cssc.71126

Dehua Wang, Wenhao Pan, Xiaoli Chen, Mi Tang, Zhengbang Wang

{"title":"Ultrathin PTFE-Supported Composite Polymer Electrolyte Enabled by Metal–Organic Framework-Assisted Dual-Salt Regulation for Solid-State Lithium Metal Batteries","authors":"Dehua Wang, Wenhao Pan, Xiaoli Chen, Mi Tang, Zhengbang Wang","doi":"10.1002/cssc.71126","DOIUrl":"10.1002/cssc.71126","url":null,"abstract":"Developing safe and high-energy solid-state lithium metal batteries (LMBs) remains challenging due to the need to simultaneously achieve ultrathin electrolyte membranes, fast ion transport, and mechanical robustness. Herein, we report a scalable 19 μm composite electrolyte based on a porous PTFE scaffold, a PEO/LiTFSI matrix, and LiClO4-associated UiO-66-NH2 as a functional filler. In this metal–organic framework (MOF)-assisted dual-salt regulation strategy, LiTFSI is dispersed in the polymer matrix, while LiClO4 is pre-associated with the amino-functionalized UiO-66 to regulate the local Li+ environment. The synergistic effects of the MOF filler and dual salts reduce PEO crystallinity and promote more efficient Li+ transport. The porous PTFE scaffold further enables membrane thinning and mechanical reinforcement. As a result, the electrolyte exhibits an ionic conductivity of 2.19 × 10−4 S cm−1 at 60 °C, an electrochemical stability window of 4.6 V, a Li+ transference number (<math></math>) of 0.69, and a tensile strength of 70 MPa. LiFePO4 cells deliver stable cycling with 97% capacity retention after 160 cycles, and good rate capability and compatibility with high-voltage NCM523 cathodes are also demonstrated. This work provides a practical MOF-assisted ion-regulation strategy for designing ultrathin and mechanically robust polymer electrolytes for advanced solid-state batteries.","PeriodicalId":149,"journal":{"name":"ChemSusChem","volume":"19 19","pages":""},"PeriodicalIF":5.9,"publicationDate":"2026-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149079062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Precursor Engineering Strategy Toward the Construction of Intrinsically Flexible Porous Carbon Monoliths for Deformable Supercapacitors 可变形超级电容器内挠性多孔碳单体的前体工程策略。

IF 5.9 2区化学

ChemSusChem Pub Date : 2026-09-28 DOI: 10.1002/cssc.71106

Xinkun Li, Yuhang Wang, Liu-Liu Shen, Peiran Wu, Jiansong Wang, Yipu Xu, Rui Chen, Huizhuan Zhu, Yiren Zhu, Gui-Rong Zhang, Donghai Mei

{"title":"Precursor Engineering Strategy Toward the Construction of Intrinsically Flexible Porous Carbon Monoliths for Deformable Supercapacitors","authors":"Xinkun Li, Yuhang Wang, Liu-Liu Shen, Peiran Wu, Jiansong Wang, Yipu Xu, Rui Chen, Huizhuan Zhu, Yiren Zhu, Gui-Rong Zhang, Donghai Mei","doi":"10.1002/cssc.71106","DOIUrl":"10.1002/cssc.71106","url":null,"abstract":"Developing high-performance, flexible carbon electrodes for deformable supercapacitors is often hindered by trade-offs between porosity, conductivity, and mechanical resilience. Direct pyrolysis of flexible polymer precursors offers a simple route, yet the resulting carbons typically suffer from inadequate surface area or structural brittleness. To overcome these limitations, a facile precursor engineering strategy is proposed for constructing flexible, monolithic porous carbon via the pyrolysis of zinc-anchored amidoximated polyacrylonitrile felt. Chemical functionalization of polyacrylonitrile felt with amidoxime, amide, and carboxylate groups promotes low-temperature crosslinking and gradual thermal decomposition during carbonization, effectively suppressing shrinkage and preserving flexibility. Concurrently, amidoxime groups provide uniform anchoring sites for zinc ions through coordination complexation. During carbonization, a high specific surface area with hierarchical porosity is created through the dynamic templating effect of evaporating zinc species. The optimized carbon electrode demonstrates robust mechanical integrity and high electrochemical performance, achieving a specific capacitance of 1.47 F cm−2 at 1 mA cm−2. Furthermore, a quasi-solid-state symmetric supercapacitor assembled using flexible porous carbon felt electrodes delivers 0.88 F cm−2 and maintains stable operation under substantial bending and folding deformation. This work demonstrates a practical approach for producing flexible, high-performance carbon electrodes, with significant potential for wearable and deformable energy storage applications.","PeriodicalId":149,"journal":{"name":"ChemSusChem","volume":"19 19","pages":""},"PeriodicalIF":5.9,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

L-histidine-Modulated Self-Assembled Monolayers for Efficient and Mechanically Stable Flexible Perovskite Solar Cells 高效且机械稳定的柔性钙钛矿太阳能电池的l -组氨酸调制自组装单层膜。

IF 5.9 2区化学

ChemSusChem Pub Date : 2026-09-28 DOI: 10.1002/cssc.71117

Tonghui Guo, Zhenkun Zhu, Dawei Duan, Zhen Wang, Yuchen Zhang, Lin Li, Junjun Jin, Qidong Tai

{"title":"L-histidine-Modulated Self-Assembled Monolayers for Efficient and Mechanically Stable Flexible Perovskite Solar Cells","authors":"Tonghui Guo, Zhenkun Zhu, Dawei Duan, Zhen Wang, Yuchen Zhang, Lin Li, Junjun Jin, Qidong Tai","doi":"10.1002/cssc.71117","DOIUrl":"10.1002/cssc.71117","url":null,"abstract":"Flexible perovskite solar cells (F-PSCs) based on inverted architectures with self-assembled monolayer (SAM) hole contacts have recently achieved remarkable efficiency improvements, yet interfacial defects and mechanical fragility at the buried SAM/perovskite interface continue to limit both efficiency and operational durability. Here, we demonstrate that L-histidine serves as multifunctional molecular modulator at the buried SAM/perovskite interface. Proton transfer from the phosphonic acid head group of the carbazole-based SAM to the amino group of L-histidine generates strong interfacial dipole that improves energy-level alignment and hole extraction, while π–π stacking between the imidazole ring and the carbazole unit stabilizes the molecular assembly. The amino and carboxyl groups of L-histidine further coordinate with undercoordinated Pb2+ and halide ions to passivate buried interface defects and promote uniform perovskite crystallization. For flexible applications, the compliant aliphatic backbone of L-histidine transforms the rigid SAM/perovskite contact into a mechanically compliant interface, eliminating interfacial voids and relieving residual tensile strain. These synergistic effects yield a best power conversion efficiency of 23.47% for F-PSCs, along with enhanced operational stability (95.56% retention after 548 h) and mechanical durability (95.06% retention after 1000 bending cycles at 5 mm radius).","PeriodicalId":149,"journal":{"name":"ChemSusChem","volume":"19 19","pages":""},"PeriodicalIF":5.9,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072876","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Deep Eutectic Solvent as Dual Solvent–Catalyst for Efficient Starch Esterification With Vinyl Laurate via Reactive Extrusion 深共熔溶剂作为双溶剂-催化剂的反应挤出淀粉与月桂酸乙烯酯酯化反应。

IF 5.9 2区化学

ChemSusChem Pub Date : 2026-09-27 DOI: 10.1002/cssc.71087

Samar Bouzidi, Amira Najahi, Jean-Marc Lévêque, Patricia Chaud, Frédéric Hugenell, Albert Magnin, Sonia Molina-Boisseau, Jean-Luc Putaux, Sami Boufi

{"title":"Deep Eutectic Solvent as Dual Solvent–Catalyst for Efficient Starch Esterification With Vinyl Laurate via Reactive Extrusion","authors":"Samar Bouzidi, Amira Najahi, Jean-Marc Lévêque, Patricia Chaud, Frédéric Hugenell, Albert Magnin, Sonia Molina-Boisseau, Jean-Luc Putaux, Sami Boufi","doi":"10.1002/cssc.71087","DOIUrl":"10.1002/cssc.71087","url":null,"abstract":"Fatty starch esters have attracted increasing interest as sustainable polymers due to their processing versatility and wide range of applications in biobased and biodegradable materials. However, conventional esterification methods often require highly polar organic solvents, operate under low starch concentrations, and require extended reaction times. We have developed a green approach to esterify wheat starch by reactive extrusion using a novel deep eutectic solvent (DES) based on a mixture of benzyltriethylammonium chloride (BTEAC) and imidazole (IM). This DES acted both as a starch solvent and as an activating agent for vinyl laurate (VL) via the in situ formation of a highly reactive lauryl imidazolide species. The esterification was completed within 15–30 min depending on the reaction temperature. The modification of starch over a broad range of VL/glucose unit molar ratios (0.5 to 2.5) was confirmed using infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy analyses that revealed the role of IM in the esterification process, allowing us to detail the reaction pathway. This novel modification approach has not been reported so far and opens new opportunities for the development and upscaling of biobased polymers based on esterified starch, with promising applications in sustainable packaging.","PeriodicalId":149,"journal":{"name":"ChemSusChem","volume":"19 19","pages":""},"PeriodicalIF":5.9,"publicationDate":"2026-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13617360/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149069009","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Front Cover: Construction of C═N/C─N Bonds From N2 Driven by Sheath Electric Field at Nonaqueous Microdroplet Interfaces (ChemSusChem 19/2026) 封面：非水微滴界面鞘层电场驱动N2构建C = N/C─N键（ChemSusChem 19/2026）

IF 5.9 2区化学

ChemSusChem Pub Date : 2026-09-27 DOI: 10.1002/cssc.71119

Haodong Wang, Yifei Wang, Ruoning Bao, Dali Fu, Jikun Liu, Yixuan Jiao, Siwen Wang, Baojian Shen, Xiangping Zhang, Chunming Xu, Yehua Han

引用次数: 0

Co3O4 Nanorod Decorated Cu–ZnO Nanoframe to Construct Hollow Core-Shell Structure for High Performance Asymmetric Supercapacitors Co3O4纳米棒修饰Cu-ZnO纳米框架构建高性能非对称超级电容器的空心核壳结构。

IF 5.9 2区化学

ChemSusChem Pub Date : 2026-09-27 DOI: 10.1002/cssc.71109

Ruijing Ma, Zhiyuan Ren, Donghui Zheng, Fanbin Meng, Yujin Li

{"title":"Co3O4 Nanorod Decorated Cu–ZnO Nanoframe to Construct Hollow Core-Shell Structure for High Performance Asymmetric Supercapacitors","authors":"Ruijing Ma, Zhiyuan Ren, Donghui Zheng, Fanbin Meng, Yujin Li","doi":"10.1002/cssc.71109","DOIUrl":"10.1002/cssc.71109","url":null,"abstract":"Core-shell structures have attracted widespread attention in supercapacitors due to their ability to achieve synergistic effects between heterogeneous components and provide abundant active sites. However, the traditional solid-core structure restricts internal ion transport pathways, leading to structural degradation and sluggish reaction kinetics during long-term charge–discharge cycles. Here, a novel hollow core-shell structure composite construction strategy was presented by growing Co3O4 nanorods on the surface of Cu-containing ZIF-8 precursor derived hollow Cu–ZnO nanoframe via anisotropic chemical etching and in situ metal oxidation processes (Co3/Cu–ZnO). The hollow core effectively shortens the ion diffusion path and provides sufficient internal space to accommodate volume variation, while the Co3O4 nanorod shell contributes high pseudocapacitive activity through the redox reactions of its multivalent cobalt ions (Co2+/Co3+ and Co3+/Co4+). This hierarchical Co3O4 nanorod-decorated hollow nanoframe provides an enlarged accessible surface area, abundant redox-active sites, shortened ion-diffusion pathways, and sufficient internal space for maintaining structural integrity during prolonged electrochemical cycling. Consequently, the Co3/Cu–ZnO electrode exhibits a high specific capacitance of 1177 F g−1 at a current density of 0.5 A g−1, which far exceeds similar metal oxide-based materials. Furthermore, the assembled asymmetric supercapacitor Co3/Cu–ZnO//AC displays a wide operating voltage window (1.5 V), high energy density (50.21 Wh kg−1/750 W kg−1), and a long cycle life (retaining 94.9% capacity after 10,000 cycles). This work provides a scalable strategy to rational design metal-organic framework-derived hollow core-shell structural electrode material for high-performance asymmetric supercapacitors.","PeriodicalId":149,"journal":{"name":"ChemSusChem","volume":"19 19","pages":""},"PeriodicalIF":5.9,"publicationDate":"2026-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149069001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Cover Feature: Sacrificial Agents Steering the Formation of Active and Stable β-Ni(Fe)OOH on NiFe Layered Double Hydroxide for Efficient Oxygen Evolution (ChemSusChem 19/2026) 封面专题：牺牲剂在NiFe层状双氢氧化物上引导活性和稳定β-Ni(Fe)OOH的形成，用于高效析氧（ChemSusChem 19/2026）

IF 5.9 2区化学

ChemSusChem Pub Date : 2026-09-27 DOI: 10.1002/cssc.71118

Lu Wei, Luchun Qiu, Mingle Wang, Xuan Zhao, Ping Yan, Xin-Yao Yu

引用次数: 0

Nearly 100% Charge Transfer in BiVO4 via Conjugated Organic–Inorganic Interface Engineering for Photoelectrochemical Water Splitting 通过共轭有机-无机界面工程在BiVO4中实现近100%的电荷转移，用于光电化学水分解。

IF 5.9 2区化学

ChemSusChem Pub Date : 2026-09-27 DOI: 10.1002/cssc.71103

Qingjie Wang, Mengjie Gong, Haiwen Shi, Zhongliao Wang, Xin Ding, Yang Liu, Bing Li, Jingshan Luo

{"title":"Nearly 100% Charge Transfer in BiVO4 via Conjugated Organic–Inorganic Interface Engineering for Photoelectrochemical Water Splitting","authors":"Qingjie Wang, Mengjie Gong, Haiwen Shi, Zhongliao Wang, Xin Ding, Yang Liu, Bing Li, Jingshan Luo","doi":"10.1002/cssc.71103","DOIUrl":"10.1002/cssc.71103","url":null,"abstract":"Photoelectrochemical water splitting is regarded as a promising strategy for the direct conversion of solar energy into hydrogen energy. However, detrimental bulk charge transport and surface trap-state-mediated carrier recombination result in low efficiency. Herein, we propose a dual hole transport layer strategy by combining a covalent organic polymer (CHN) framework and an inorganic NiOx layer to enhance the PEC performance of BiVO4 photoanode. The dual hole transport layers not only reinforce the built-in electric field but also reduce the surface-state-mediated charge recombination. The resulting BiVO4/CHN/NiOx/NiFeOx photoanode delivers a high photocurrent density of 4.45 mA/cm2 at 1.23 V versus RHE and excellent stability for continuous 24 h illumination. Overall, this work provides a versatile platform for interface engineering modulation of BiVO4 photoanodes, and sheds light on the mechanism of organic–inorganic hole transport layers for boosting PEC performance.","PeriodicalId":149,"journal":{"name":"ChemSusChem","volume":"19 19","pages":""},"PeriodicalIF":5.9,"publicationDate":"2026-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149069004","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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