First-Principles Evaluation of One-Dimensional Metal-Organic Frameworks for Electrocatalytic C−H Activation of Natural Gas

Min Hsiu Shen, Tzu Hsuan Chao, Yu Tzu Tang, Mu Jeng Cheng

研究成果: Article同行評審

摘要

To replace the oxygen evolution reaction with thermodynamically more favorable and economically more profitable methane and ethane (the major components of natural gas) electrochemical partial oxidation, we employed constant electrode potential density functional theory calculations to screen 20 one-dimensional metal-organic frameworks containing heteroatom-substituted benzene as electrocatalysts. By computing the Pourbaix diagrams, O−H binding energies, and C−H activation barriers, we determined that although none of these catalysts were able to activate methane, one was able to hydroxylate ethane to ethanol with facile kinetics, making it a promising electrocatalyst for natural gas oxidation.

原文English
頁(從 - 到)292-295
頁數4
期刊Chemistry - An Asian Journal
16
發行號4
DOIs
出版狀態Published - 2021 二月 15

All Science Journal Classification (ASJC) codes

  • 生物化學
  • 有機化學

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