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

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)292-295
Number of pages4
JournalChemistry - An Asian Journal
Volume16
Issue number4
DOIs
Publication statusPublished - 2021 Feb 15

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Organic Chemistry

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