TY - JOUR
T1 - First-Principles Evaluation of One-Dimensional Metal-Organic Frameworks for Electrocatalytic C−H Activation of Natural Gas
AU - Shen, Min Hsiu
AU - Chao, Tzu Hsuan
AU - Tang, Yu Tzu
AU - Cheng, Mu Jeng
N1 - Funding Information:
We acknowledge financial support from the Ministry of Science and Technology of the Republic of China under grant no. MOST 109‐2113‐M‐006‐009 as well as computational resource support from the National Core Facility for Biopharmaceuticals (NCFB, MOST 106‐2319‐B‐492‐002) and the National Center for High‐Performance Computing (NCHC) of the National Applied Research Laboratories (NARLabs) of Taiwan.
Publisher Copyright:
© 2021 Wiley-VCH GmbH
PY - 2021/2/15
Y1 - 2021/2/15
N2 - 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.
AB - 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.
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U2 - 10.1002/asia.202001170
DO - 10.1002/asia.202001170
M3 - Article
C2 - 33458962
AN - SCOPUS:85099938968
VL - 16
SP - 292
EP - 295
JO - Chemistry - An Asian Journal
JF - Chemistry - An Asian Journal
SN - 1861-4728
IS - 4
ER -