AIMD simulations for the O Sample Clauses

AIMD simulations for the O. O bond formation In this section two different reaction mechanisms for the O-O bond formation are under investigation using metadynamics simulations, as described in the computational details section. In the first scenario it is assumed that the incoming water molecule first coordinates to the Ru, thus creating a heptacoordinated intermediate, assuming that these aromatic rings are treated as tridentate ligands. This is followed by a second step in which the O-O bond could be formed. In the second case it is considered that the incoming water molecule attacks the oxyl radical for a direct O-O reaction. These two suggested pathways are similar to those addressed in a recent theoretical study on ruthenium water oxidation catalysts [28].
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