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

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 Mo^I site (see picture). Formation of H₂ by this mechanism is also feasible, albeit less favorable, on an Mo^II site.