Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO]+/0/− (M=Sc-Zn)

Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO]+/0/− (M=Sc-Zn)

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...

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Veröffentlicht in:Chemistry : a European journal 2015-05, Vol.21 (21), p.7780-7789
Hauptverfasser: Li, Jilai, González-Navarrete, Patricio, Schlangen, Maria, Schwarz, Helmut
Format: Artikel
Sprache:eng
Schlagworte:
carbon dioxide
Chemistry
computational chemistry
kinetics
methane
thermodynamics
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Zusammenfassung: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.
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.201500715