<div><p>The mechanisms of hydrogen release from methylamine with or without borane, alane, diborane, dialane, and borane–alane are theoretically explored. Geometries of stationary points are optimised at the MP2/aug-cc-pVDZ level and energy profiles are refined at the CCSD(T)/aug-cc-pVTZ level based on the second-order Møller–Plesset (MP2) optimised geometries. H<sub>2</sub> elimination is impossible from the unimolecular CH<sub>3</sub>NH<sub>2</sub> because of a high energy barrier. The results show that all catalysts can facilitate H<sub>2</sub> loss from CH<sub>3</sub>NH<sub>2</sub>. However, borane or alane has no real catalytic effect because the H<sub>2</sub> release is not preferred as compared with the B–N or Al–N bond cleavage once a corresponding adduct is formed. The diborane, dialane, and borane–alane will lead to a substantial reduction of energy barrier as a bifunctional catalyst. The similar and distinct points among various catalysts are compared. Hydrogen bond and six-membered ring formation are two crucial factors to decrease the energy barriers.</p></div
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