Green Chemistry最新文献_第3页

Regulating the hydrophobic microenvironment of SnS2 to facilitate the interfacial CO2/H2O ratio towards pH-universal electrocatalytic CO2 reduction† 调节SnS2疏水微环境，促进界面CO2/H2O比向ph通用型电催化CO2还原†方向发展

IF 9.3 1区化学

Green Chemistry Pub Date : 2025-04-25 DOI: 10.1039/d5gc00635j

Zhiwei Dong , Yaling Jia , Zeyu Wang , Antony Rajendran , Wen-Ying Li

{"title":"Regulating the hydrophobic microenvironment of SnS2 to facilitate the interfacial CO2/H2O ratio towards pH-universal electrocatalytic CO2 reduction†","authors":"Zhiwei Dong , Yaling Jia , Zeyu Wang , Antony Rajendran , Wen-Ying Li","doi":"10.1039/d5gc00635j","DOIUrl":"10.1039/d5gc00635j","url":null,"abstract":"<div><div>Electrocatalytic CO<sub>2</sub> reduction to formic acid is a promising strategy to obtain value-added chemicals and achieve the carbon cycle. However, its practical application is generally impeded by the limited accessibility of CO<sub>2</sub> to the catalyst's surface and the lack of an efficient universal catalyst across different pH levels. Herein, we report a new catalyst, <em>i.e.</em>, SnS<sub>2</sub> decorated with a hydrophobic polymer polyvinylidene fluoride (SnS<sub>2</sub> + PVDF), for the effective electrocatalytic CO<sub>2</sub> reduction to formate/formic acid across a wide pH range in a flow cell. This catalytic system accomplishes a remarkable faradaic efficiency for the formic acid production in alkaline (98%), neutral (86%), and acidic (93%) electrolytes. Also, the single-pass carbon efficiency reaches up to 72.77% in acidic electrolytes. Water contact angle measurements in association with <em>in situ</em> attenuated total reflectance surface-enhanced infrared absorption spectroscopy results indicate that the inclusion of PVDF creates a hydrophobic microenvironment which increases the CO<sub>2</sub>/H<sub>2</sub>O ratio near the surface of SnS<sub>2</sub> particles. As a consequence, SnS<sub>2</sub> particles enjoy the enhanced CO<sub>2</sub> concentration around their surface to form many three-phase (solid–liquid–gas) boundaries. <em>In situ</em> Raman spectra combined with electrocatalytic studies reveal that SnS<sub>2</sub> undergoes reconstitution to form catalytically active Sn/SnS<sub>2</sub> during the reaction. These findings ensure and expand the generality of a hydrophobic microenvironment regulation strategy in promoting electrocatalytic CO<sub>2</sub> reduction to formic acid.</div></div>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":"27 19","pages":"Pages 5498-5506"},"PeriodicalIF":9.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938116","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Highly efficient benzyl alcohol valorisation via the in situ synthesis of H2O2 and associated reactive oxygen species† 通过H2O2和相关活性氧的原位合成高效苯甲醇增值

IF 9.3 1区化学

Green Chemistry Pub Date : 2025-04-25 DOI: 10.1039/d5gc00680e

Gregory Sharp , Richard J. Lewis , G. Magri , J. Liu , David J. Morgan , Thomas E. Davies , Ángeles López-Martín , Damien M. Murphy , Andrea Folli , Liwei Chen , Xi Liu , Graham J. Hutchings

{"title":"Highly efficient benzyl alcohol valorisation via the in situ synthesis of H2O2 and associated reactive oxygen species†","authors":"Gregory Sharp , Richard J. Lewis , G. Magri , J. Liu , David J. Morgan , Thomas E. Davies , Ángeles López-Martín , Damien M. Murphy , Andrea Folli , Liwei Chen , Xi Liu , Graham J. Hutchings","doi":"10.1039/d5gc00680e","DOIUrl":"10.1039/d5gc00680e","url":null,"abstract":"<div><div>The selective oxidation of chemical feedstocks <em>via in situ</em> production of reactive oxygen species (H<sub>2</sub>O<sub>2</sub>, ˙OOH, ˙OH, ˙O<sub>2</sub><sup>−</sup>), represents an attractive, environmentally friendly alternative to the use of stoichiometric oxidants. Within this contribution, we demonstrate the efficacy of the <em>in situ</em> approach to the selective oxidation of benzyl alcohol to the commodity chemical benzaldehyde, with the alloying of Au with Pd shown to be key in significantly promoting catalytic performance. The immobilisation of AuPd nanoalloys, particularly on to a γ-Al<sub>2</sub>O<sub>3</sub> carrier, is demonstrated to result in high selective utilisation of H<sub>2</sub> (<em>ca.</em> 80%), overcoming a major hurdle that has often precluded the adoption of the <em>in situ</em> approach to chemical synthesis on a commercial scale, while also achieving yields of benzaldehyde in excess of 60%, over successive experiments, representing a significant step towards competitiveness with traditional oxidative processes reliant on stoichiometric oxidants. Evaluation of catalyst performance towards individual reaction pathways (<em>i.e.</em> H<sub>2</sub>O<sub>2</sub> direct synthesis and benzyl alcohol oxidation in the presence of preformed H<sub>2</sub>O<sub>2</sub>), analysis by EPR spectroscopy and radical quenching experiments, indicates that reactive oxygen-based species (ROS), rather than H<sub>2</sub>O<sub>2</sub>, are primarily responsible for the observed catalysis. While the origin of these oxygen-based radicals is not fully understood, we consider that they are generated primarily as reaction intermediates formed during H<sub>2</sub>O<sub>2</sub> synthesis over active metal surfaces.</div></div>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":"27 19","pages":"Pages 5567-5580"},"PeriodicalIF":9.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938146","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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 importance of indirect hotspots when prioritizing research in green chemical synthesis† 间接热点在绿色化学合成研究中的重要性

IF 9.3 1区化学

Green Chemistry Pub Date : 2025-04-25 DOI: 10.1039/d5gc01085c

Philip G. Jessop , Alex R. MacDonald

引用次数: 0

Photoinduced tunable fluoroalkylation or sulfonylation/cyclization of methindolylstyrenes via electron donor–acceptor complexes† 通过电子供体-受体配合物光诱导甲基苯乙烯的可调氟烷基化或磺化/环化

IF 9.3 1区化学

Green Chemistry Pub Date : 2025-04-25 DOI: 10.1039/d5gc01102g

Min Wang , Yu-Rui Jian , Xin-Yu Fu , Wei Xiang , Xiao Zha , Hong-Yu Zheng , Bao-Dong Cui , Yun Zhang , Xue-Qing Mou , Yong-Zheng Chen

{"title":"Photoinduced tunable fluoroalkylation or sulfonylation/cyclization of methindolylstyrenes via electron donor–acceptor complexes†","authors":"Min Wang , Yu-Rui Jian , Xin-Yu Fu , Wei Xiang , Xiao Zha , Hong-Yu Zheng , Bao-Dong Cui , Yun Zhang , Xue-Qing Mou , Yong-Zheng Chen","doi":"10.1039/d5gc01102g","DOIUrl":"10.1039/d5gc01102g","url":null,"abstract":"<div><div>Radical-mediated regioselective and tunable functionalization of methindolylstyrene, which contains both an indole and an arene as competitive electron-rich donors, through the photoexcitation of electron donor–acceptor (EDA) complexes is highly appealing yet challenging. Herein, we present a photoinduced catalyst-free sulfonylation or fluoroalkylation/cyclization of <em>β</em>-4′-methindolylstyrene derivatives <em>via</em> EDA complexes. This reaction worked well with various sulfonyl chlorides without any additives to afford 3-aryl-4-sulfonyl-1,3,4,5-tetrahydrobenzo[<em>cd</em>]-indoles in moderate yields with high regio- and diastereoselectivities. For ethyl difluoroiodoacetate or perfluoroiodoalkane functional reagents, the addition of NaHCO<sub>3</sub> in different reaction solvents could, respectively, deliver 4-fluoroalkyl-1,3,4,5-tetrahydrobenzo[<em>cd</em>]-indoles (in MeCN) and 2-fluoroalkylated tetrahydrobenzo[<em>cd</em>]-indoles (in CH<sub>2</sub>Cl<sub>2</sub>). Additionally, 1,3-diphenylpropene without a pendant indole moiety could also be suitable for this transformation to afford allyl sulfone derivatives. The reaction features photocatalyst-free conditions, broad substrate specificity, and high and tunable regioselectivity, which greatly expands the photochemistry of EDA complexes.</div></div>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":"27 19","pages":"Pages 5433-5441"},"PeriodicalIF":9.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938111","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Electrolytic upcycling of PET waste plastics for energy-efficient hydrogen evolution† PET废塑料电解升级回收的节能析氢研究

IF 9.3 1区化学

Green Chemistry Pub Date : 2025-04-25 DOI: 10.1039/d5gc00355e

Guohao Xu , Zhaopeng Sun , Kai He , Xinyue He , Kai Liu , Jichang Liu , Bingjie Zhou , Yulin Deng , Wei Liu

{"title":"Electrolytic upcycling of PET waste plastics for energy-efficient hydrogen evolution†","authors":"Guohao Xu , Zhaopeng Sun , Kai He , Xinyue He , Kai Liu , Jichang Liu , Bingjie Zhou , Yulin Deng , Wei Liu","doi":"10.1039/d5gc00355e","DOIUrl":"10.1039/d5gc00355e","url":null,"abstract":"<div><div>Electrocatalytic reforming of polyethylene terephthalate (PET) is a sustainable way to treat plastic waste. However, most of the electrocatalysts are only active for PET hydrolyzed product (ethylene glycol, EG) oxidation, not for PET decomposition. Herein, we present a PET decomposition and electrolytic upcycling route catalyzed by a molybdic polyoxometalate (H<sub>3</sub>PMo<sub>12</sub>O<sub>40</sub>, PMo<sub>12</sub>) mixed acid system, which can convert waste PET into terephthalic acid (TPA) and hydrogen fuel. PMo<sub>12</sub> is an efficient PET hydrolysis catalyst even under mild conditions (<100 °C, 1 atm, and low acid concentration <2.5 mol L<sup>−1</sup>). It simultaneously oxidizes the hydrolyzed product, EG, to formic acid (FA), promoting continuous PET hydrolysis and leading to a near-complete conversion of PET (∼100%). The PMo<sub>12</sub> catalyst also acts as an electro-carrier recycled through a coupled electrolysis process. H<sub>2</sub> is produced with a low energy consumption of 2.09 kW h N m<sup>−3</sup>, which is only 50.6% of the energy required for water electrolysis. Aspen modeling and Life Cycle Assessment (LCA) analysis show great industrial potential and a reduced carbon footprint of the PET electrolytic upcycling route.</div></div>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":"27 19","pages":"Pages 5471-5481"},"PeriodicalIF":9.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938115","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Photoelectrochemical-induced heterogeneous catalytic selective dehalogenation coupling of alkyl halides with thiophenols via interfacial charge transfer† 通过界面电荷转移，光化学诱导的烷基卤化物与噻吩的非均相催化选择性脱卤偶联

IF 9.3 1区化学

Green Chemistry Pub Date : 2025-04-25 DOI: 10.1039/d5gc00990a

Lulu Zhao , Jianjing Yang , Kelu Yan , Xingda Cheng , Zongzhao Sun , Jiangwei Wen

{"title":"Photoelectrochemical-induced heterogeneous catalytic selective dehalogenation coupling of alkyl halides with thiophenols via interfacial charge transfer†","authors":"Lulu Zhao , Jianjing Yang , Kelu Yan , Xingda Cheng , Zongzhao Sun , Jiangwei Wen","doi":"10.1039/d5gc00990a","DOIUrl":"10.1039/d5gc00990a","url":null,"abstract":"<div><div>Electrophotocatalytic synergistic systems offer novel mechanisms for redox transformations, yet conventional approaches face challenges in sustainability and scalability. Existing electrophotocatalytic reductive dehalogenation coupling methods suffer from homogeneous dye dependency, complex divided-cell setups, and limited substrate compatibility. Herein, we present a green and energy-efficient photoelectrochemical strategy for selective dehalogenation coupling of alkyl halides with thiophenols <em>via</em> interfacial charge transfer (ICT), employing a recyclable poly(heptazineimide)/In<sub>2</sub>S<sub>3</sub> (PHI/In<sub>2</sub>S<sub>3</sub>) heterojunction photocatalyst. By applying an external bias potential, we effectively suppress photoelectron–hole recombination, achieving up to 84% yield under mild conditions (room temperature, ambient air, undivided cell) with a turnover number (TON) of up to 14 090. This approach eliminates the need for sacrificial reagents, toxic solvents, or energy-intensive setups, while enabling efficient cleavage of C–F/C–Cl/C–Br bonds. Key green chemistry advantages include: (1) heterogeneous catalyst design allowing facile recovery and reuse (76% yield retention after 5 cycles); (2) simplified operation in undivided cells to minimize energy and material waste; (3) broad substrate scope under ambient conditions, reducing hazardous byproduct formation; and (4) atom-economical synthesis of pharmaceutically relevant dithioacetals. This work establishes a sustainable paradigm for dehalogenation chemistry by integrating photoelectrochemical activation with heterogeneous catalysis.</div></div>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":"27 19","pages":"Pages 5581-5590"},"PeriodicalIF":9.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938147","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Precise reduction of spent Li-ion battery cathodes and a new phase transition mechanism via self-generated H2 to achieve dual recycling of resources and energy† 锂离子电池负极的精确还原和自生氢气的新相变机制，实现资源和能源的双重循环†

IF 9.3 1区化学

Green Chemistry Pub Date : 2025-04-25 DOI: 10.1039/d5gc01244a

Xue Bai , Yanzhi Sun , Jiahong Xie , Huayi Yin , Rui He , Zhenfa Liu , Xifei Li , Junqing Pan

{"title":"Precise reduction of spent Li-ion battery cathodes and a new phase transition mechanism via self-generated H2 to achieve dual recycling of resources and energy†","authors":"Xue Bai , Yanzhi Sun , Jiahong Xie , Huayi Yin , Rui He , Zhenfa Liu , Xifei Li , Junqing Pan","doi":"10.1039/d5gc01244a","DOIUrl":"10.1039/d5gc01244a","url":null,"abstract":"<div><div>The sluggish leaching kinetics and low separation efficiency of Li/Co/Ni ions, along with high chemical consumption, significantly hinder the recovery efficiency and increase the cost of spent Li-ion batteries. Herein, we proposed a self-generated H<sub>2</sub>-driven gradient reduction of spent cathodes <em>via</em> surface enrichment of Li<sup>+</sup> from retired Li-ion batteries, achieving a facile and efficient extraction of Li (>99.3%) using water as the sole leaching agent, without additional chemicals. Characterizations and calculations revealed the adsorption and electron transfer mechanisms between H<sub>2</sub> and LiCoO<sub>2</sub>, a new phase transition mechanism of the layered structure, and changes in the electronic bonding and coordination environment of elemental Co during precise H<sub>2</sub> reduction. Economic and environmental analyses showed that this work exhibited 22.6% of the energy consumption (20.9 kW h kg<sup>−1</sup> Li), with 0% CO<sub>2</sub> emissions and chemical consumption compared to hydrometallurgy, fully demonstrated its green and energy-saving potential for recycling spent Li-ion batteries.</div></div>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":"27 19","pages":"Pages 5600-5615"},"PeriodicalIF":9.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Perovskite oxynitrides for plasma-driven ammonia synthesis: unlocking the potential of lattice nitrogen under mild conditions† 钙钛矿氧氮化物用于等离子体驱动的氨合成：在温和条件下释放晶格氮的潜力

IF 9.3 1区化学

Green Chemistry Pub Date : 2025-04-25 DOI: 10.1039/d5gc00785b

Jiayang Li , Zihao Zhang , Chunxiang Yang , Hangjian Zhang , Yuxiang Kong , Ruike Tan , Qingchuan Xiong , Hongyu Jiang , Xiaoyue Mu , Lu Li

引用次数: 0

Unveiling dynamic surface transformations: Mo-doped Fe-based MOFs as next-generation oxygen evolution catalysts† 揭示动态表面转变：mo掺杂fe基mof作为下一代析氧催化剂†

IF 9.3 1区化学

Green Chemistry Pub Date : 2025-04-25 DOI: 10.1039/d5gc01263e

Sheraz Muhammad , Bowen Yao , Aling Zhou , Zhiyang Huang , Sumayya Khan , Fengli Wei , Zuyang Luo , Tayirjan Taylor Isimjan , Xiulin Yang

{"title":"Unveiling dynamic surface transformations: Mo-doped Fe-based MOFs as next-generation oxygen evolution catalysts†","authors":"Sheraz Muhammad , Bowen Yao , Aling Zhou , Zhiyang Huang , Sumayya Khan , Fengli Wei , Zuyang Luo , Tayirjan Taylor Isimjan , Xiulin Yang","doi":"10.1039/d5gc01263e","DOIUrl":"10.1039/d5gc01263e","url":null,"abstract":"<div><div>Unlocking the full potential of metal–organic frameworks (MOFs) for water-splitting applications requires innovative strategies to enhance their catalytic efficiency and stability. Here, we introduce a Mo-doped Fe-based MOF (MoFe-NH<sub>2</sub>-BDC) with a unique 2D nanosheet and plate-like morphology to revolutionize the oxygen evolution reaction (OER). Mo incorporation optimizes electronic properties, accelerates charge transfer, and dynamically reconstructs the catalyst surface into highly active FeOOH species, ensuring long-term performance. This next-generation electrocatalyst achieves an ultra-low overpotential of 254 mV at 20 mA cm<sup>−2</sup>, with a rapid Tafel slope of 66 mV dec<sup>−1</sup>, surpassing conventional RuO<sub>2</sub> catalysts. <em>Operando</em> Raman and ATR-FTIR spectroscopy reveal that Mo facilitates an adsorbate evolution mechanism (AEM), stabilizing intermediates and boosting reaction kinetics. In a practical two-electrode system, MoFe-NH<sub>2</sub>-BDC<sup>(+)</sup>||Pt/C<sup>(−)</sup> demonstrates an exceptional cell voltage of 1.58 V at 100 mA cm<sup>−2</sup>, maintaining stability for 85 h. These results underscore the transformative impact of Mo doping in MOFs, paving the way for highly efficient, durable, and scalable electrocatalysts for sustainable energy applications.</div></div>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":"27 19","pages":"Pages 5554-5566"},"PeriodicalIF":9.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938120","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Multi-scale computational screening and mechanistic insights of cyclic amines as solvents for improved lignocellulosic biomass processing† 环胺作为改善木质纤维素生物质加工的溶剂的多尺度计算筛选和机理研究

IF 9.3 1区化学

Green Chemistry Pub Date : 2025-04-25 DOI: 10.1039/d4gc05891g

Nikhil Kumar , Brian R. Taylor , Vallari Chourasia , Alberto Rodriguez , John M. Gladden , Blake A. Simmons , Hemant Choudhary , Kenneth L. Sale

{"title":"Multi-scale computational screening and mechanistic insights of cyclic amines as solvents for improved lignocellulosic biomass processing†","authors":"Nikhil Kumar , Brian R. Taylor , Vallari Chourasia , Alberto Rodriguez , John M. Gladden , Blake A. Simmons , Hemant Choudhary , Kenneth L. Sale","doi":"10.1039/d4gc05891g","DOIUrl":"10.1039/d4gc05891g","url":null,"abstract":"<div><div>Lignocellulosic biomass is a promising feedstock for production of affordable fuels and chemicals from renewable resources. Effective solubilization and subsequent deconstruction of its cellulose, hemicellulose, and lignin fractions is essential for the viability of future biorefineries. This study used quantum chemistry-based equilibrium thermodynamics methods to evaluate the potential of 650 cyclic amines to solubilize cellulose, hemicellulose, and lignin. The activity coefficients of solvent - biopolymer interactions were predicted using the COSMO-RS (COnductor-like Screening MOdel for Real Solvents) method and used to identify cyclic amines that can efficiently dissolve and extract selective fractions of biopolymers during biomass pretreatment. Among the 650 cyclic amines, 1-piperazineethanmaine was predicted to be an effective solvent for extracting all three polymers and was experimentally shown to achieve the highest lignin removal (97.1%). Non-covalent interaction, reduced density gradient and quantum chemical calculations were performed to elucidate the dissolution mechanism of lignin, cellulose and hemicellulose and gain further molecular level insights into the interactions between the cyclic amines and biomass polymers that promote efficient solubilization and extraction. These analyses indicated that 1-piperazineethanmaine and 1-methylimidazole make noncovalent van der Waals, electrostatic interactions and hydrogen bonding with lignin, leading to enhanced lignin removal, while the strong intramolecular hydrogen bonding interactions in cellulose and hemicellulose result in weaker solvent-biopolymer interactions. Overall, the computational approach provided an efficient method for identifying cyclic amines tailored for optimal biomass pretreatment and resulted in the identification of a potential new class of solvents for effective biomass pretreatment.</div></div>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":"27 19","pages":"Pages 5482-5497"},"PeriodicalIF":9.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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