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Coupling of Methane and Carbon Dioxide Mediated by Diatomic Copper Boride Cations
Author(s) -
Chen Qiang,
Zhao YanXia,
Jiang LiXue,
Chen JiaoJiao,
He ShengGui
Publication year - 2018
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201808780
Subject(s) - chemistry , diatomic molecule , methane , carbon monoxide , oxidative coupling of methane , molecule , quantum chemistry , ketene , copper , carbon dioxide , coupling (piping) , computational chemistry , inorganic chemistry , reaction mechanism , organic chemistry , catalysis , materials science , metallurgy
The use of CH 4 and CO 2 to produce value‐added chemicals via direct C−C coupling is a challenging chemistry problem because of the inertness of these two molecules. Herein, mass spectrometric experiments and high‐level quantum‐chemical calculations have identified the first diatomic species (CuB + ) that can couple CH 4 with CO 2 under thermal collision conditions to produce ketene (H 2 C=C=O), an important intermediate in synthetic chemistry. The order to feed the reactants (CH 4 and CO 2 ) is important and CH 4 should be firstly fed to produce the C 2 product. Molecular‐level mechanisms including control of product selectivity have been revealed for coupling of CH 4 with CO 2 under mild conditions.