{"title":"Adsorption of Glycerol at Brønsted Sites in Mordenite: a Density Functional Theory Study","authors":"M. G. Shelyapina, E. P. Maksimova, A. V. Egorov","doi":"10.1134/s0022476624030120","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Adsorption of various glycerol conformations at Brønsted sites in mordenite is studied by the density functional theory. It is shown that the adsorption energy depends on the initial conformation of the glycerol molecule and ranges from –44.0 kcal/mol (ββ conformation) to –64.7 kcal/mol (αγ conformation). In some cases, the glycerol molecule switches its conformation as a result of nanoconfinement. It is shown that the most energetically favorable adsorption of glycerol on mordenite proceeds via the primary OH group. High adsorption energy is due to the proton transfer from the zeolite Brønsted site to glycerol as a result of the hydrogen bond formation and also due to the formation of up to four additional hydrogen bonds with oxygen atoms of the zeolite framework. As a result, the backbone of the adsorbed molecule deforms, which fact should affect the course of chemical reactions involving glycerol.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":1.2000,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1134/s0022476624030120","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
Abstract
Adsorption of various glycerol conformations at Brønsted sites in mordenite is studied by the density functional theory. It is shown that the adsorption energy depends on the initial conformation of the glycerol molecule and ranges from –44.0 kcal/mol (ββ conformation) to –64.7 kcal/mol (αγ conformation). In some cases, the glycerol molecule switches its conformation as a result of nanoconfinement. It is shown that the most energetically favorable adsorption of glycerol on mordenite proceeds via the primary OH group. High adsorption energy is due to the proton transfer from the zeolite Brønsted site to glycerol as a result of the hydrogen bond formation and also due to the formation of up to four additional hydrogen bonds with oxygen atoms of the zeolite framework. As a result, the backbone of the adsorbed molecule deforms, which fact should affect the course of chemical reactions involving glycerol.
期刊介绍：
Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.
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