@inproceedings{63d5bbb8bcd6403c910afdd2756f01ba,
title = "Mechanistic Studies on HZSM5 Catalyzed Polypropylene Glycol Conversion to Propanal",
abstract = "Theoretical studies are conducted to see mechanistic pathways for catalyst-free and catalytic polypropylene glycol (PG) transformation to propanal (PA). Based on the computational analysis, it is determined that HZSM5 supported PO to AC transformation activation energy is 14.4 kcal lower than the catalyst-free route. Computations show that the HZSM5 Al atom geometry is converted from tetrahedral to penta-coordination, which plays a crucial role in the catalytic effectiveness.",
keywords = "DFT studies, polypropylene glycol, propylene oxide",
author = "Yusif Abdullayev and Vagif Abbasov and Kanan Shikhaliyev and Lala Afandiyeva and Jochen Autschbach",
note = "Publisher Copyright: {\textcopyright} The Author(s), under exclusive license to Springer Nature Switzerland AG 2025.; 16th International Conference on Application of Fuzzy Systems, Soft Computing and Artificial Intelligence Tools, ICAFS 2023 ; Conference date: 14-09-2023 Through 15-09-2023",
year = "2025",
doi = "10.1007/978-3-031-72506-7\_21",
language = "English",
isbn = "9783031725050",
series = "Lecture Notes in Networks and Systems",
publisher = "Springer Science and Business Media Deutschland GmbH",
pages = "157--162",
editor = "Aliev, \{Rafik A.\} and Janusz Kacprzyk and Witold Pedrycz and Mo. Jamshidi and M.B. Babanli and Sadikoglu, \{Fahreddin M.\}",
booktitle = "16th International Conference on Applications of Fuzzy Systems, Soft Computing and Artificial Intelligence Tools-ICAFS-2023 - Volume 2",
address = "Germany",
}