DFT calculations were done for the (hydroperoxo)metal complexes with eta1-coordination mode, where metal ions are Fe(III), Al(III), Cu(II) and Zn(II). Results shows that 1) the electron density at the two oxygen atoms of the hydroperoxide ion is highly dependent on the angle O-O-H in M-OOH species and the difference in electron density between the two oxygen atoms reaches a maximum at the angle...

Oxidative coupling of methane (OCM) is a promising method for the direct conversion of methane to ethene and ethane (C2 products). Among the catalysts reported previously, Mn2O3-Na2WO4/SiO2 showed the highest conversion and selectivity, but only at 800° to 900°C, which represents a substantial challenge for commercialization. We report a TiO2-doped Mn2O3-Na2WO4/SiO2 catalyst by using Ti-MWW zeo...

Ionic-electronic mixed-conducting perovskite-type oxide Lao6Sro.4Coo.sFeo203 was applied as a dense membrane for oxygen supply in a reactor for methane coupling. The oxygen permeation properties were studied in the po,-range of 10-3-1 bar at 1073-1273 K, using helium as a sweeping gas at the permeate side of the membrane. The oxygen semi-permeability has a value close to 1 mmol m ~ s ~ at 1173 ...

ors that form stronger bonds with H-atoms react with lower sensitivity to the strength of the C-H bond being activated. We have previously shown that reactions with energetic H-abstractors, such as OH radicals, react less selectively with the weaker C-H bonds in HCHO (relative to stronger C-H bonds in CH4) than more stable radicals, such as O and HO2. OH radicals are among the most thermodynami...