Dehydrogenation of Methane II

Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111).

The first two steps of methane dissociation on Rh(111) have been investigated using density-functional theory, focusing on the dependence of the catalyst's reactivity on the atomic coordination of the active metal site. We find that, although the barrier for the dehydrogenation of methane (CH4 --> CH3 + H) decreases as expected with the coordination of the binding site, the dehydrogenation of m...

First-principles study of methane dehydrogenation on a bimetallic Cu/N(111) surface

The dehydrogenation of ammonia-borane catalysed by dicarbonylruthenacyclic(II) complexes.

The reactivity of ruthenacyclic compounds towards ammonia-borane's dehydrogenation was investigated by considering both hydrolytic and anhydrous conditions. The study shows that the highly soluble μ-chlorido dicarbonylruthenium(II) dimeric complex derived from 4-tert-butyl,2-(p-tolyl)pyridine promotes, with an activation energy E(a) of 22.8 kcal mol(-1), the complete hydrolytic dehydrogenation ...

First-principles study of methane dehydrogenation on a bimetallic Cu/Ni(111) surface.

We present density-functional theory calculations of the dehydrogenation of methane and CH(x) (x=1-3) on a Cu/Ni(111) surface, where Cu atoms are substituted on the Ni surface at a coverage of 14 monolayer. As compared to the results on other metal surfaces, including Ni(111), a similar activation mechanism with different energetics is found for the successive dehydrogenation of CH(4) on the Cu...

[Diphenyldi(pyrazol-1-yl)methane]­dinitratocobalt(II)

In the title compound, [Co(NO(3))(2)(C(19)H(16)N(4))], the diphenyl-dipyrazolylmethane ligand coordinates to Co(II) in a bidentate fashion forming a six-membered ring with an approximate boat configuration. The mean planes of the two pyrazolyl rings are separated by an angle of 39.6 (2)°. The coordination at the Co(II) center is best described as distorted octa-hedral with two NO(3) (-) anions ...