Computational Evidence for Hydrogen Generation by Reductive Cleavage of Water and α‐H Abstraction on a Molybdenum Complex

Long-standing hypothesis now verified: H2 generation by reductive cleavage of water and α-H abstraction has long been considered as a possible mechanism for reduction of water to H2, but a clear example was not established up to now. Detailed DFT calculations now reveal that this process is energetically favorable on an MoI site (see picture). Formation of H2 by this mechanism is also feasible, albeit less favorable, on an MoII site.