{"title":"Sustainable catalysts: Advances in geopolymer-catalyzed reactions and their applications","authors":"Fernando Gomes S. Jr. , Shekhar Bhansali , Viviane Valladão , Fabíola Maranhão , Daniele Brandão , Carolina Delfino , Nidhi Asthana","doi":"10.1016/j.molstruc.2025.142017","DOIUrl":null,"url":null,"abstract":"<div><div>This study investigated using geopolymers as sustainable catalysts, utilizing both computational and experimental methods to improve the synthesis process. We used tools like Latent Dirichlet Allocation (LDA) and hierarchical clustering algorithms to find patterns, gaps, and new topics. We also experimented to see how structural and chemical factors affect the catalyst's performance. Adding industrial waste like blast furnace slag and fly ash made catalysts that worked very well and had properties that worked well in both chemical and environmental settings. It was easier for reagents to move through and get to active sites because of the pores and the addition of nanoparticles like TiO₂ and copper ferrites. This made the catalyst work better. Geopolymer catalysts were more than 90 % effective at breaking down pollutants like Rhodamine B and methylene blue, and they stayed stable after being used more than once. Studies also showed that these materials can be used to make biodiesel, with high yields in optimized transesterification made easier by machine learning. Notably, the resulting glycerol byproduct can serve as a precursor for biopolyesters, further enhancing the economic and ecological benefits of this approach. The results consolidate geopolymers as viable and multifunctional alternatives, promoting sustainability and technological innovation. Their versatility meets industrial and environmental demands, positioning them as promising solutions for global challenges, such as pollutant mitigation and energy transition. To make sure that geopolymers can meet the growing need for clean and long-lasting technologies, future research should focus on making them more industrially scalable, stable over time, and able to use a broader range of precursors.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142017"},"PeriodicalIF":4.0000,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022286025007021","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
This study investigated using geopolymers as sustainable catalysts, utilizing both computational and experimental methods to improve the synthesis process. We used tools like Latent Dirichlet Allocation (LDA) and hierarchical clustering algorithms to find patterns, gaps, and new topics. We also experimented to see how structural and chemical factors affect the catalyst's performance. Adding industrial waste like blast furnace slag and fly ash made catalysts that worked very well and had properties that worked well in both chemical and environmental settings. It was easier for reagents to move through and get to active sites because of the pores and the addition of nanoparticles like TiO₂ and copper ferrites. This made the catalyst work better. Geopolymer catalysts were more than 90 % effective at breaking down pollutants like Rhodamine B and methylene blue, and they stayed stable after being used more than once. Studies also showed that these materials can be used to make biodiesel, with high yields in optimized transesterification made easier by machine learning. Notably, the resulting glycerol byproduct can serve as a precursor for biopolyesters, further enhancing the economic and ecological benefits of this approach. The results consolidate geopolymers as viable and multifunctional alternatives, promoting sustainability and technological innovation. Their versatility meets industrial and environmental demands, positioning them as promising solutions for global challenges, such as pollutant mitigation and energy transition. To make sure that geopolymers can meet the growing need for clean and long-lasting technologies, future research should focus on making them more industrially scalable, stable over time, and able to use a broader range of precursors.
期刊介绍:
The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including:
• Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.)
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• Molecules in excited states
• Biological molecules
• Polymers.
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• Raman spectroscopy and non-linear Raman methods (CARS, etc.)
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• Optical rotatory dispersion and circular dichroism
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• Electron spectroscopies (PES, XPS), EXAFS, etc.
• Microwave spectroscopy
• Electron diffraction
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• Mössbauer spectroscopy
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• Computational Studies (supplementing experimental methods)
We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.