The dehydrogenation of methane, catalyzed by the diatomic clusters of transition metal elements in group 8B, was studied using the B3LYP density functional theory. We found that Rh2 had an exceptional catalytic ability, where the insertion of Rh2 into a C-H bond of methane was essentially barrierless. The formation of the complex between Rh2 and methane released enough energy to overcome the barrier of the insertion reaction. Ir2, Pt2, and Pd2 were found to have larger energy barriers of 12, 40, and 82 kJ/mol, respectively.  With one electron being removed, the positively charged diatomic clusters of Rh, Ir, Pt, and Pd can all break the C-H bond of methane without overcoming any barrier due to the strong charge-induced dipole interaction between the cluster and methane. The studies on the catalytic behaviors of the aforementioned transition metal clusters towards ethane and propane are currently in progress.

C-H bond cleavage in saturated hydrocarbons catalyzed by the diatomic clusters of Group 8B transition metal elements: A B3LYP theoretical study

244th National Meeting (2012)

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