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<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&#xa0;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&#xa0;eV. This study provides additional insight into the role and performance of platinum-based catalysts in glycerol hydrodeoxygenation reactions.</p>

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DFT study of Pt-rGO as a potential catalyst for glycerol hydrodeoxygenation into propanediols

  • 期刊论文

  • 发表日期：

    2025年1月24日

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  • Patrik Chandra,
  • T. Triyono,
  • Wega Trisunaryanti,
  • Lala Adetia Marlina,
  • Aulia Sukma Hutama

摘要

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.