Journal
MOLECULAR SIMULATION
Volume 44, Issue 10, Pages 850-863Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2018.1465568
Keywords
Methane; CH activation; radical cations; oxo clusters; DFT
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A thermochemical assessment of the C-H bond activation of methane over a series of monoxide MO center dot+ radical cations (M=Be, Mg, Ca, Sr, Ti, Cr, Fe, Ni, Zn, Pd and Pt) is presented in this paper within a hybrid density functional theory framework. Although all oxo clusters could implement chemisorption, only three (MgO center dot+, CaO center dot+ and SrO center dot+) could spontaneously perform H transfer. The stabilisation of methane at the adsorption stage, which was accompanied by partial electron transfers (0.026-0.210 e) from methane to the radical cation, was found to be a key player in the exergonic CH4/MO center dot+ reaction systems. The thermodynamic favourability followed the order of CrO center dot+
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