A density functional theory (DFT) study was performed to unveil the nature of dihydrogen (H 2 ) production from aqueous-phase methanol dehydrogenation catalyzed by a ruthenium pincer complex. Three catalytic cycles of methanol, formaldehyde, and formate dehydrogenations were investigated at the ωB97X-D/BSI level. The calculated results indicate that the methanol-assisted hydrogen-release step is much more favorable than the direct hydrogen-release one. The dehydrogenation step, the methanol-assisted hydrogenrelease step, and the CO 2 -release step are the rate-determining steps of methanol, formaldehyde, and formate dehydro- [a] State Key

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The 3D-QSSR method was carried out to investigate the enantioselectivity of the asymmetric ketone hydrogenation (AKH) catalyzed by RuH2(diphosphine)(diamine) complexes integrating with DFT method, which could provide a way to design homogeneous transition-metal catalysts.