Environmental friendly Fe substitutive of Ru in water oxidation catalysis

• The substitution of the Ru by the nonprecious Fe in water oxidation catalysis
• The Ru-Hbpp water oxidation catalyst by DFT calculations gives promising results.
• The complexity of working with Fe with respect to Ru
• The upper barrier for Fe does not remove the benefits of this metal substitution.
• The low cost and non toxicity of the challenging Fe-Hbpp

The present study pretends to unravel by means of DFT calculations how the energy profile change replacing the precious Ru by the nonprecious Fe for the Ru-Hbpp (in,in-{[RuII(trpy)(H2O)]2(μ-bpp)}3 +, trpy = 2,2′:6′,2″-terpyridine, bpp = bis(2-pyridyl)-3,5-pyrazolate) water oxidation catalyst. This change might remove or at least decrease the potential carcinogenic toxicity due to Ru, however computationally supposes to increase the difficulty of the right assignment of the ground state multiplicity of dinuclear iron complexes when interacting with oxygen. The reaction pathway for Fe-Hbpp arises promising results and now it is a challenge its synthesis.

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