Premium
First‐Principles Evaluation of One‐Dimensional Metal‐Organic Frameworks for Electrocatalytic C−H Activation of Natural Gas
Author(s) -
Shen MinHsiu,
Chao TzuHsuan,
Tang YuTzu,
Cheng MuJeng
Publication year - 2021
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.202001170
Subject(s) - electrocatalyst , heteroatom , catalysis , methane , electrochemistry , chemistry , natural gas , pourbaix diagram , benzene , density functional theory , inorganic chemistry , metal , electrode , computational chemistry , organic chemistry , ring (chemistry)
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.