{"title":"DFT study of Pt-rGO as a potential catalyst for glycerol hydrodeoxygenation into propanediols","authors":"Patrik Chandra, T. Triyono, Wega Trisunaryanti, Lala Adetia Marlina, Aulia Sukma Hutama","doi":"10.1007/s11224-025-02454-1","DOIUrl":null,"url":null,"abstract":"<div><p>Catalytic glycerol hydrodeoxygenation is one of the attractive chemical reactions that can overcome the issue of glycerol overproduction. The performances of platinum-based catalysts have been widely investigated, but little is known about the role of platinum in the hydrodeoxygenation process. This research studied platinum-reduced graphene oxide’s structure and electronic properties using the DFT method and PBEsol functional. Adsorption of glycerol, 1,2-propanediol, and 1,3-propanediol on the Pt-rGO system were all chemisorption proven by the interaction energy value of − 4.34, − 3.78, and − 3.15 eV, respectively. Charge density analysis reveals an enhanced electron transfer process between Pt and rGO compared to the Pt-graphene system. Based on the activation energy, the production of 1,2-propanediol is more favorable when Pt-rGO is used as the catalyst. The rate-determining step was the C-H bond formation with an activation energy of 0.75 eV. This study provides additional insight into the role and performance of platinum-based catalysts in glycerol hydrodeoxygenation reactions.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 4","pages":"1369 - 1379"},"PeriodicalIF":2.2000,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-025-02454-1","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Catalytic glycerol hydrodeoxygenation is one of the attractive chemical reactions that can overcome the issue of glycerol overproduction. The performances of platinum-based catalysts have been widely investigated, but little is known about the role of platinum in the hydrodeoxygenation process. This research studied platinum-reduced graphene oxide’s structure and electronic properties using the DFT method and PBEsol functional. Adsorption of glycerol, 1,2-propanediol, and 1,3-propanediol on the Pt-rGO system were all chemisorption proven by the interaction energy value of − 4.34, − 3.78, and − 3.15 eV, respectively. Charge density analysis reveals an enhanced electron transfer process between Pt and rGO compared to the Pt-graphene system. Based on the activation energy, the production of 1,2-propanediol is more favorable when Pt-rGO is used as the catalyst. The rate-determining step was the C-H bond formation with an activation energy of 0.75 eV. This study provides additional insight into the role and performance of platinum-based catalysts in glycerol hydrodeoxygenation reactions.
期刊介绍:
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.