https://scholars.lib.ntu.edu.tw/handle/123456789/631268
標題: | Computational Study of Alkane Adsorption in Brønsted Acid Zeolites for More Efficient Alkane Cracking | 作者: | LI-CHIANG LIN | 關鍵字: | MONOMOLECULAR CRACKING; N-ALKANES; CATALYTIC CRACKING; SPATIAL CONSTRAINTS; GASEOUS ADSORPTION; LIGHT ALKANES; SI/AL RATIO; FORCE-FIELD; SORPTION; DEHYDROGENATION | 公開日期: | 28-六月-2022 | 出版社: | AMER CHEMICAL SOC | 卷: | 38 | 期: | 25 | 起(迄)頁: | 7665 | 來源出版物: | Langmuir | 摘要: | Alkane cracking using Brønsted acid zeolites, catalytically converting long-chain molecules into smaller ones, is critical to fuel and chemical production. To enable more energy-efficient cracking processes, developing zeolite catalysts with enhanced performance (i.e., a faster reaction rate with reduced methane formation) plays a substantial role. Given the adsorption thermodynamics of alkanes onto the protons of Brønsted acid zeolites is a key step in the overall cracking reactions; therefore, catalysts possessing a more negative Gibbs free energy of adsorption for alkanes with a larger central-to-terminal bond adsorption selectivity to promote central cracking are of particular interest. This Feature Article discusses recent computational developments and discoveries by Lin and co-workers in studying the adsorption of alkanes in Brønsted acid zeolites. Their developed approach, employing configurational bias Monte Carlo with domain decomposition, with a newly parametrized molecular potential to compute the adsorption properties is first introduced. With these developments, the roles of the Si/Al ratio and Al sitting are explored and discussed. Subsequently, the Feature Article discusses the key findings obtained from a large-scale computational screening of studying more than 100 »000 possible zeolite structures. The performance of identified top candidates and associated key structural features leading to desirable adsorption properties are highlighted. |
URI: | https://scholars.lib.ntu.edu.tw/handle/123456789/631268 | ISSN: | 07437463 | DOI: | 10.1021/acs.langmuir.2c00923 |
顯示於: | 化學工程學系 |
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