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

IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Patrik Chandra, T. Triyono, Wega Trisunaryanti, Lala Adetia Marlina, Aulia Sukma Hutama
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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.

Pt-rGO作为甘油加氢脱氧制丙二醇潜在催化剂的DFT研究
催化甘油加氢脱氧是一种有吸引力的化学反应,可以克服甘油生产过剩的问题。铂基催化剂的性能已被广泛研究,但对铂在加氢脱氧过程中的作用知之甚少。本研究利用DFT方法和PBEsol功能研究了铂还原氧化石墨烯的结构和电子性能。Pt-rGO体系对甘油、1,2-丙二醇和1,3-丙二醇的吸附均为化学吸附,相互作用能值分别为- 4.34、- 3.78和- 3.15 eV。电荷密度分析表明,与Pt-石墨烯体系相比,Pt和rGO之间的电子转移过程增强。从活化能来看,以Pt-rGO为催化剂更有利于1,2-丙二醇的生成。反应速率的决定步骤是C-H键的形成,活化能为0.75 eV。这项研究为铂基催化剂在甘油加氢脱氧反应中的作用和性能提供了额外的见解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
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.
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