First-Principles Evaluation of One-Dimensional Metal-Organic Frameworks for Electrocatalytic C-H Activation of Natural Gas.
Min-Hsiu ShenTzu-Hsuan ChaoYu-Tzu TangMu-Jeng ChengPublished in: Chemistry, an Asian journal (2021)
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.
Keyphrases
- metal organic framework
- density functional theory
- carbon dioxide
- molecular dynamics
- room temperature
- hydrogen peroxide
- anaerobic digestion
- electron transfer
- gold nanoparticles
- ionic liquid
- molecular docking
- molecular dynamics simulations
- risk assessment
- single cell
- transcription factor
- climate change
- nitric oxide
- human health
- quantum dots
- molecularly imprinted
- binding protein