Production of hydrogen from reactions of methane with boranes

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 GaH₃, with an electronegativity smaller than the value of hydrogen (LiH, Li₂H₂, BeH₂, NaH, MgH₂, BH₃, AlH₃, B₂H₆, Al₂H₆, SiH₄, PH₄ and GaH₃) have been considered. Reactions of CH₄ with either BH₃ 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.