{"title":"Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-ZSM-5","authors":"Stefan Adrian F. Nastase, Luigi Cavallo","doi":"10.1007/s10562-025-04991-0","DOIUrl":null,"url":null,"abstract":"<div><p>The Brønsted acid strength of the widely used zeolite H-ZSM-5 was investigated as a function of pore type and distance between acid sites using computational techniques. The straight channel was shown to be the most acidic, with the acid site placement of four Si T-sites apart being the most acidic based on the NH<sub>3</sub> adsorption energy. In addition, the optimal acid site configuration for adsorption was analysed using two sample molecules - ethene and butadiene - that could interact with both acid sites. The distance between acid sites was shown to be significant mostly for butadiene adsorption which was attributed to an interplay between dispersive forces and charge transfer effects. These findings are expected to contribute to a more effective zeolite design and experimental strategies.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 5","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10562-025-04991-0.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Catalysis Letters","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10562-025-04991-0","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The Brønsted acid strength of the widely used zeolite H-ZSM-5 was investigated as a function of pore type and distance between acid sites using computational techniques. The straight channel was shown to be the most acidic, with the acid site placement of four Si T-sites apart being the most acidic based on the NH3 adsorption energy. In addition, the optimal acid site configuration for adsorption was analysed using two sample molecules - ethene and butadiene - that could interact with both acid sites. The distance between acid sites was shown to be significant mostly for butadiene adsorption which was attributed to an interplay between dispersive forces and charge transfer effects. These findings are expected to contribute to a more effective zeolite design and experimental strategies.
期刊介绍：
Catalysis Letters aim is the rapid publication of outstanding and high-impact original research articles in catalysis. The scope of the journal covers a broad range of topics in all fields of both applied and theoretical catalysis, including heterogeneous, homogeneous and biocatalysis.
The high-quality original research articles published in Catalysis Letters are subject to rigorous peer review. Accepted papers are published online first and subsequently in print issues. All contributions must include a graphical abstract. Manuscripts should be written in English and the responsibility lies with the authors to ensure that they are grammatically and linguistically correct. Authors for whom English is not the working language are encouraged to consider using a professional language-editing service before submitting their manuscripts.
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