Abstract
The reactions of methane with different hydrides have been investigated using quantum chemical calculations (MP2 and CCSD(T) methods with the aug-cc-pVnZ one-electron functions extrapolated to the basis set limits). The hydrides of the elements of the second and third row, and also GaH(3), with an electronegativity smaller than the value of hydrogen (LiH, Li(2)H(2), BeH(2), NaH, MgH(2), BH(3), AlH(3), B(2)H(6), Al(2)H(6), SiH(4), PH(4) and GaH(3)) have been considered. Reactions of CH(4) with either BH(3) or LiH are characterized by the lowest energy barriers. Reactions using the known methylated derivatives of boranes with methane follow a similar mechanism. Calculated results strongly suggest the possible use of boranes as reagents in the reactions with methane to produce molecular hydrogen.
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