title: Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO](+/0/-) (M=Sc-Zn).
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.
authors: Institut für Chemie, Technische Universität Berlin, Straße des 17. Juni 135, 10623 Berlin (Germany); Institute of Theoretical Chemistry, Jilin University, Changchun 130023 (P. R. China).
authors: Jilai
authors: J
authors: Li
authors: Patricio
authors: P
authors: González-Navarrete
authors: Maria
authors: M
authors: Schlangen
authors: Helmut
authors: H
authors: Schwarz
keywords: carbon dioxide; computational chemistry; kinetics; methane; thermodynamics