Shuling Cao, Tianyi Long, Luyao Wei, Yitong Wang, Lujia Han, Wanbin Zhu and Hongliang Wang
{"title":"Sustainable routes for the synthesis of a nitrogen-containing furan derivative, 3-acetamido-5-acetylfuran","authors":"Shuling Cao, Tianyi Long, Luyao Wei, Yitong Wang, Lujia Han, Wanbin Zhu and Hongliang Wang","doi":"10.1039/D5GC00356C","DOIUrl":"https://doi.org/10.1039/D5GC00356C","url":null,"abstract":"<p >Furans serve as vital intermediates for converting biomass into fine chemicals and advanced fuels. Notably, 3-acetamido-5-acetylfuran (3A5AF), a nitrogen-containing furan derivative, holds significant promise for producing various high-value nitrogen-containing chemicals. Chitin, the second most abundant biomass on Earth, can be hydrolyzed into <em>N</em>-acetylglucosamine (GlcNAc), which can then be dehydrated to produce 3A5AF. The utilization of renewable chitin biomass as a feedstock offers distinct advantages over traditional petrochemical synthesis methods, in achieving high selectivity for 3A5AF while adhering to the principles of green chemistry. This review provides the first comprehensive summary and outlook on the research surrounding the conversion of biomass to 3A5AF. It systematically describes the various catalytic systems required for each reaction step, as well as the effects of numerous reaction parameters on these catalytic systems. A key focus of this review is on the necessity of developing an integrated one-pot reaction process that effectively couples chitin hydrolysis with GlcNAc dehydration, enabling the economically viable and efficient production of 3A5AF under mild and straightforward conditions. Such advancements not only promise to enhance the synthetic efficiency of this valuable compound but also align with sustainable practices in green chemistry, thereby fostering further innovation in biomass utilization and value-added chemical production. The insights and findings compiled in this review aim to catalyze future research efforts and stimulate progress in this crucial area of green chemical engineering.</p>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":" 17","pages":" 4423-4437"},"PeriodicalIF":9.3,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861075","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}
Ju-Hyoung Park, Young-Hoon Noh, Jin Sung Kim, Gyu-Seob Song, Se-Joon Park, Jong Won Choi, Young-Chan Choi and Young-Joo Lee
{"title":"Biomass–formic acid–hydrogen conversion process: sustainable production of formic acid from biomass using greenhouse gas†","authors":"Ju-Hyoung Park, Young-Hoon Noh, Jin Sung Kim, Gyu-Seob Song, Se-Joon Park, Jong Won Choi, Young-Chan Choi and Young-Joo Lee","doi":"10.1039/D4GC06611A","DOIUrl":"https://doi.org/10.1039/D4GC06611A","url":null,"abstract":"<p >Sustainable green hydrogen production processes and efficient hydrogen storage methods are highly sought after to advance the hydrogen economy. Recently, a biomass–formic acid–hydrogen conversion process, which combines the formic acid production process from biomass with a formic acid dehydrogenation process, has been developed to address the two critical issues in the hydrogen field. Traditionally, inorganic acid reactants have been used to increase formic acid production during biomass treatment. In this study, we utilized a greenhouse gas as a heterogeneous acid reactant to replace toxic strong acid reactants. A formic acid yield of 36.18% was achieved using lignocellulose biomass under 30 bar CO<small><sub>2</sub></small> pressure, with 11 wt% H<small><sub>2</sub></small>O<small><sub>2</sub></small> at 170 °C for 3 h, which is comparable to the yields reported in biomass conversion studies employing sulfuric acid, highlighting the competitiveness of this greener approach. We used a carbonic acid reactant instead of inorganic acid reactants, advancing the development of a sustainable formic acid production process. Various herbaceous biomass types (corn and wheat stover) were tested in the hydrolysis–oxidation system using CO<small><sub>2</sub></small> gas and H<small><sub>2</sub></small>O<small><sub>2</sub></small>. Formic acid yields (17.43 and 20.45%) were lower when herbaceous biomass was used than when red pine was used. Finally, formic acid derived from biomass was converted to hydrogen gas in a dehydrogenation system using a Pd heterogeneous catalyst at room temperature. This process eliminates the use of harmful inorganic acids while contributing to significant carbon reduction. Carbon emission analysis results show that this process can achieve a net carbon reduction of 5.83 tons of CO<small><sub>2</sub></small> per ton of hydrogen produced. This approach not only supports carbon-neutral hydrogen production but also demonstrates high scalability potential, making it a viable solution for meeting global sustainability targets at an industrial scale.</p>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":" 17","pages":" 4750-4765"},"PeriodicalIF":9.3,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860972","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}
Yagya Gupta, Sunitha Sadula and Dionisios G. Vlachos
{"title":"Correction: Reductive catalytic fractionation of agricultural residue and energy crop lignin and application of lignin oil in antimicrobials†","authors":"Yagya Gupta, Sunitha Sadula and Dionisios G. Vlachos","doi":"10.1039/D5GC90062J","DOIUrl":"https://doi.org/10.1039/D5GC90062J","url":null,"abstract":"<p >Correction for ‘Reductive catalytic fractionation of agricultural residue and energy crop lignin and application of lignin oil in antimicrobials’ by Elvis Osamudiamhen Ebikade <em>et al.</em>, <em>Green Chem.</em>, 2020, <strong>22</strong>, 7435–7447, https://doi.org/10.1039/D0GC02781B.</p>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":" 17","pages":" 4795-4798"},"PeriodicalIF":9.3,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/gc/d5gc90062j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860975","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Lara Gibowsky, Lorenzo De Berardinis, Stella Plazzotta, Erik Manke, Isabella Jung, Daniel Alexander Méndez, Finnja Heidorn, Gesine Liese, Julia Husung, Andreas Liese, Pavel Gurikov, Irina Smirnova, Lara Manzocco and Baldur Schroeter
{"title":"Conversion of natural tissues and food waste into aerogels and their application in oleogelation†","authors":"Lara Gibowsky, Lorenzo De Berardinis, Stella Plazzotta, Erik Manke, Isabella Jung, Daniel Alexander Méndez, Finnja Heidorn, Gesine Liese, Julia Husung, Andreas Liese, Pavel Gurikov, Irina Smirnova, Lara Manzocco and Baldur Schroeter","doi":"10.1039/D4GC05703A","DOIUrl":"https://doi.org/10.1039/D4GC05703A","url":null,"abstract":"<p >In this work, various natural tissues were for the first time directly converted into nanostructured aerogels by utilizing their intrinsic (meso-)porosity. In contrast to common aerogel production, no use of pure biopolymers, their extraction, dissolution, gelation or use of additives (<em>e.g.</em> crosslinkers, acids and bases) was necessary. The production process required washing of the wet starting material with water, a solvent exchange with ethanol and drying with supercritical CO<small><sub>2</sub></small>. The resulting materials exhibited low bulk densities (0.01–0.12 g cm<small><sup>−3</sup></small>), significant specific surface areas (108–446 m<small><sup>2</sup></small> g<small><sup>−1</sup></small>) and mesopore volumes (0.3–2.6 cm<small><sup>3</sup></small> g<small><sup>−1</sup></small>). Assessment of 20 different tissues including fruit pulp and peel, vegetable pulp, and mushrooms showed the generality of the approach. A broad spectrum of different microstructures was identified, whereas especially textural properties of samples derived from water rich pulp were highly similar to those found in classical biopolymer aerogels, for instance based on pectin or cellulose. Furthermore, the capability of the materials to structure liquid sunflower oil was shown: the produced oleogels exhibited exceptionally high oil uptake (max. 99%) and rheological properties similar to those of solid fats. Results suggest that supercritical drying of tissues (<em>e.g.</em> based on food waste) is a suitable approach for their upcycling into value added materials by a complete green and sustainable process. This research also contributes to sustainable development by transforming food waste into valuable aerogels and promoting science education through accessible, open-source STEM resources.</p>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":" 17","pages":" 4713-4731"},"PeriodicalIF":9.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/gc/d4gc05703a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chen Huang, Xuelian Zhou, Yunni Zhan, Xianzhi Meng, Guigan Fang, Zhe Ling, Lingfeng Long and Arthur J. Ragauskas
{"title":"Evoking research attention back on liquid hot water pretreatment: a comprehensive review","authors":"Chen Huang, Xuelian Zhou, Yunni Zhan, Xianzhi Meng, Guigan Fang, Zhe Ling, Lingfeng Long and Arthur J. Ragauskas","doi":"10.1039/D5GC00219B","DOIUrl":"https://doi.org/10.1039/D5GC00219B","url":null,"abstract":"<p >Refining lignocellulose into energy, chemicals, and materials offers a possible approach to replace petrochemicals. After biomass chipping, pretreatment is the first and foremost step in biomass processing, as it causes successful fractionation of cellulose, hemicellulose, and lignin to realize their individual conversion. Numerous solvents have been proposed as media for biomass pretreatment, which generally utilize chemicals to accelerate biomass dissolution and inevitably cause environment pollution. In this regard, green liquid hot water pretreatment (LHWP) using water as the sole medium seems to be a perfect technology. However, research on LHWP has diminished in recent years owing to the emergence of other advanced solvents. To draw attention back on LHWP, this review provides a comprehensive discussion of its mechanism, application potential, and advances compared to other solvents. In particular, the structural changes of the biomass during LHWP are discussed in detail which has been seldom considered in other reviews. Finally, the challenges and perspectives of LHWP are also analyzed. Overall, the authors believe that LHWP should be considered not only for bioethanol production but also as a route for biomass fractionation, which could contribute to establishing a modern biorefinery for various coproducts based on cellulose, hemicellulose, and lignin.</p>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":" 17","pages":" 4408-4422"},"PeriodicalIF":9.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861018","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}
Zhongtang Zhang, Renhang Lu, Tianyu Li, Zhilou Liu, Huaping Nie, Ruixiang Wang, Zhifeng Xu and Kang Yan
{"title":"Green and sustainable recycling of spent lithium batteries: synergistic leaching of SLFP and SLMO for valuable metal extraction and environmental benefits†","authors":"Zhongtang Zhang, Renhang Lu, Tianyu Li, Zhilou Liu, Huaping Nie, Ruixiang Wang, Zhifeng Xu and Kang Yan","doi":"10.1039/D5GC00385G","DOIUrl":"https://doi.org/10.1039/D5GC00385G","url":null,"abstract":"<p >With the burgeoning development of lithium batteries, the global lithium battery industry is now facing a multitude of issues regarding spent lithium batteries. The slow and inefficient disposal of these spent batteries will inevitably cause environmental pollution and a waste of valuable resources. In response to this, the current study proposes a green and highly efficient recycling method that eliminates the necessity of adding oxidizing or reducing agents in a low-acid environment. Taking spent lithium iron phosphate (SLFP) and spent lithium manganate (SLMO) as raw materials, we firmly validated the theoretical feasibility of the synergistic leaching process using thermodynamic analysis. Experimental results reveal that at a sulfuric acid concentration of 0.6 mol L<small><sup>−1</sup></small>, a temperature of 40 °C, a SLFP : SLMO molar ratio of 1, a slurry density of 100 g L<small><sup>−1</sup></small>, and a reaction time of 120 min, the leaching efficiencies of lithium and manganese reached as high as 99.99% and 70.02%, respectively. Meanwhile, the leaching rates of iron and phosphorus were merely 0.46% and 1.84%, respectively, and they mainly entered the slag phase in the form of (Mn,Fe)PO<small><sub>4</sub></small>. The findings from kinetics and reaction mechanism analyses indicated that the redox driving force during the reaction process was quite strong. Specifically, Fe<small><sup>2+</sup></small> generated after the dissolution of SLFP could rapidly react with the high-valence Mn produced following the dissolution of SLMO. By carefully controlling the pH of the filtrate, Li and Mn can be utilized to manufacture Li<small><sub>2</sub></small>CO<small><sub>3</sub></small> and Mn<small><sub>3</sub></small>O<small><sub>4</sub></small> products, respectively. This proposed technique can effectively reduce the consumption of chemical reagents, mitigate environmental pollution to a certain extent, and achieve the green and efficient extraction of valuable metals from spent lithium batteries, thus holding great promise for the sustainable development of the lithium battery recycling industry.</p>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":" 17","pages":" 4688-4705"},"PeriodicalIF":9.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861092","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}
{"title":"Lowering the calcination temperature and boosting the electrocatalytic activity of air electrodes for solid oxide cells by the glucose–urea method†","authors":"Fei Chen, Jiahui Yang, Tianyu Zhu, Peng Qiu and Chunyan Xiong","doi":"10.1039/D4GC06160H","DOIUrl":"https://doi.org/10.1039/D4GC06160H","url":null,"abstract":"<p >Efficient, cost-effective, and environmentally sustainable synthesis processes are critical for the development of high-performance air electrodes in solid oxide cells (SOCs). Traditional synthesis routes often fail to meet the dual demands of high efficiency and environmental sustainability. In this study, an eco-friendly glucose–urea method is first proposed for synthesizing the La<small><sub>0.6</sub></small>Sr<small><sub>0.4</sub></small>Co<small><sub>0.2</sub></small>Fe<small><sub>0.8</sub></small>O<small><sub>3−<em>δ</em></sub></small> (LSCF) air electrode. Compared with the conventional sol–gel method, this method can not only significantly reduce sintering temperatures, but also minimize the environmental impact by utilizing non-toxic, affordable and readily available precursors, thereby significantly lowering the carbon footprint of material production. What's more, LSCF powders with smaller and more uniform particle sizes could be obtained by using this approach, which exhibit superior electrocatalytic activity and enhanced structural stability. At 750 °C, SOCs equipped with this LSCF air electrode show a maximum power density of 1.64 W cm<small><sup>−2</sup></small> in fuel cell mode and a current density of 1.16 A cm<small><sup>−2</sup></small> (1.3 V) in electrolysis mode. A comprehensive understanding of the underlying mechanisms also facilitated the optimization of the synthesis process. This study provides a meaningful technology toward greener energy solutions and sustainable manufacturing practices by offering a cleaner, more efficient route to synthesize critical materials.</p>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":" 17","pages":" 4644-4654"},"PeriodicalIF":9.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861090","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}
Mark John Castillo, Jumi Kang, Jinkyu Lim, Minok Park and Kyueui Lee
{"title":"Polyphenol-based fire-resistant coatings: a bio-inspired solution for forest fire prevention†","authors":"Mark John Castillo, Jumi Kang, Jinkyu Lim, Minok Park and Kyueui Lee","doi":"10.1039/D4GC06191H","DOIUrl":"https://doi.org/10.1039/D4GC06191H","url":null,"abstract":"<p >The bark of hardwood trees contains abundant polyphenols, which can rapidly transform into a graphite layer that acts as a thermal barrier, minimizing fire damage. Inspired by this natural fire resistance mechanism, we developed an eco-friendly, cost-effective fire-retardant coating system for forest fire prevention. Comprising only pyrogallol (PG) and polyethyleneimine (PEI), the system forms a polyphenolic layer through oxygen-mediated oxidative crosslinking when exposed to air. This method uses water as the sole solvent and requires no additional catalysts, allowing easy, material-independent application <em>via</em> spray-coating. Heat resistance tests showed that the PG–PEI coating improved the wood's inherent fire resistance by approximately threefold, attributed to the rapid coating conversion into a graphite layer at high temperatures, as confirmed by X-ray photoelectron and Raman spectroscopies. Furthermore, a 70-day colorimetric analysis under simulated weathering conditions exposure demonstrated the coating's durability against environmental stresses. The PG–PEI coating also preserved wood's natural functionality, supporting tree health, as evidenced by the high survival rates of the treated trees. These findings suggest the PG–PEI coating is a promising solution for mitigating forest fire damage while maintaining eco-friendliness and practicality.</p>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":" 17","pages":" 4573-4586"},"PeriodicalIF":9.3,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/gc/d4gc06191h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yuangan Chen, Rui Han, Yongsheng Sun, Peng Gao and Yanjun Li
{"title":"Efficient flotation of smithsonite using sulfidation reconstruction based on fluidization roasting†","authors":"Yuangan Chen, Rui Han, Yongsheng Sun, Peng Gao and Yanjun Li","doi":"10.1039/D4GC06359G","DOIUrl":"https://doi.org/10.1039/D4GC06359G","url":null,"abstract":"<p >There is an urgent and unprecedented demand for the selective separation of zinc oxide minerals from refractory zinc oxide ores due to declining reserves of zinc sulfide ores. Smithsonite, as a typical zinc oxide resource, requires sulfidation to enhance its hydrophobicity prior to flotation pre-enrichment. In this paper, a sulfidation reconstruction based on fluidization roasting is proposed to treat smithsonite. Flotation experiments were conducted to demonstrate the feasibility of sulfidation roasting. By optimizing the roasting and flotation conditions, a remarkable flotation recovery of 89% was achieved using butyl xanthate (BX) as the collector, following a 20 minute roasting at 450 °C under a 25 vol% H<small><sub>2</sub></small> atmosphere. Characterization of the surface properties of the roasted products revealed that the roasting temperature plays a pivotal role in determining the mineral phase composition of the sulfide products. Specifically, a hydrophobic layer of sphalerite coats the surface of smithsonite at a roasting temperature of 450 °C, while the sulfide products primarily consist of hydrophilic wurtzite at a roasting temperature of 750 °C. Additionally, when compared to conventional Na<small><sub>2</sub></small>S treatment or sulfidation roasting, fluidization sulfidation roasting conducted under a 25 vol% H<small><sub>2</sub></small> atmosphere significantly lowers the roasting temperature. This innovative process not only reduces the generation of toxic SO<small><sub>2</sub></small> gas but also produces more hydrophobic smithsonite, thereby reducing the dosage of collectors. Our study suggests that the sulfidation reconstruction based on fluidization roasting is a promising process for treating zinc oxide ores, offering a highly effective and environmentally benign alternative to the conventional process.</p>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":" 17","pages":" 4632-4643"},"PeriodicalIF":9.3,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861089","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}
Chenzhou Wang, Yangyue Wei, Mingjin Wang, Yiwei Zhang, Yanqin Huang, Zijian Xu, Kai Li and Qiang Lu
{"title":"Deep eutectic solvent pretreatment for improving lignin properties and subsequent 4-vinylphenol production: an integrated experimental and modeling investigation†","authors":"Chenzhou Wang, Yangyue Wei, Mingjin Wang, Yiwei Zhang, Yanqin Huang, Zijian Xu, Kai Li and Qiang Lu","doi":"10.1039/D4GC06194B","DOIUrl":"https://doi.org/10.1039/D4GC06194B","url":null,"abstract":"<p >It has recently been estimated that around 36 million tons of sugarcane bagasse are available annually in China. The valorization of bagasse lignin holds great potential for producing high-value chemicals upon its degradation. The degradation of bagasse through fast pyrolysis is generally well established but often inefficient for chemical production due to the presence of other components of bagasse and the complex structure of lignin. Thus, in this work, fast pyrolysis technology was employed at 300, 350, 400, 500, and 600 °C to valorize bagasse lignin obtained from a deep eutectic solvent (DES) fractionation process. This process resulted in a high 4-vinylphenol (4VP) yield (14.19 wt%) with a selectivity of 69.44% without catalyst addition under optimal conditions. Moreover, multiscale computational modeling (including quantum chemical calculations and reactive molecular dynamics simulations) was performed to elucidate the complex DES–lignin molecular interactions and the enhancement effect of DES pretreatment on 4VP production. During DES pretreatment, hydrogen-bonding interactions between the chloride ions of DESs and the hydroxyl groups of lignin formed independently of the DES type and were able to compete with lignin–carbohydrate complex (LCC) linkages. Notably, the decarboxylation reaction of the <em>p</em>-coumaric acid (<em>p</em>CA) ester occurred, resulting in the dissociation of <em>p</em>CA along with lignin. Further investigation demonstrated that various DES adducts were formed through etherification and acetylation reactions, and the reaction pathways and quantities were systematically simulated. These results are considered to shed light on the valorization of bagasse.</p>","PeriodicalId":78,"journal":{"name":"Green Chemistry","volume":" 17","pages":" 4551-4564"},"PeriodicalIF":9.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861060","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}