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Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO](+/0/-)
Jilai Li1, Patricio González-Navarrete, Maria Schlangen
1Institut für Chemie, Technische Universität Berlin, Straße des 17. Juni 135, 10623 Berlin (Germany); Institute of Theoretical Chemistry, Jilin University, Changchun 130023 (P. R. China).
Abstract:
Mission: impossible? DFT calculations show that the trends in the thermochemistry are very different for the activation of CO2 and CH4 mediated by transition-metal doped magnesium oxide clusters [MMgO](+/0/-) (M=Sc-Zn). Thus, seeking a "simple" reagent to simultaneously mediate activation and coupling of CH4 and CO2 with high efficiency seems extremely daunting, if not impossible.
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