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We investigate methane activation over a range of metal-oxide surfaces. Density functional theory calculations are used to correlate the C–H bond activation energy to the surface reducibility (oxygen vacancy formation energy, work function). The correlation includes several reducible and nonreducible metal-oxides, doped CeO 2, doped TiO 2, ZnO, and doped MgO, and also holds for various oxidation states of TbO x, different surface facets of TiO 2, and variation of Hubbard U parameter for CeO 2 . We find a linear correlation between the C–H activation reaction energy, ·CH 3 adsorption energy, and the oxygen vacancy formation energy of pure/doped metal-oxides, making surface reducibility a descriptor for predicting catalyst activity and selectivity against further oxidation of the ·CH 3 radical.
Kumar et al. (Thu,) studied this question.