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The high cost of platinum-based catalysts has hampered the commercializationof polymer electrolyte membrane fuel cells (PEMFCs). Hence, the electronicstructure and oxygen reduction ability of [Ti(IV)Pc]2+, Ti(II)Pctitanyl-phthalocyanines, and their tailored peripheral and axial ligandcomplexes were theoretically investigated to determine non-precious cathodecatalysts. Our results revealed that the peripherally substituted andunsubstituted Ti(II)Pc triplet complexes can spontaneously reduce peroxide. Thesinglet [Ti(IV)Pc]2+ parent complex has a 6.45 eV barrier. However, fluorinesubstitution at peripheral positions reduced the energy barrier up to 0.45 eV.In addition, chlorine substitution has shown spontaneous peroxide reduction asin the case of triplets. The high catalytic activity of Ti(II)Pc complexes andsinglet chlorine substituted complex is attributed to the optimal chargetransfer between dioxygen molecule and the novel catalyst complexes. As aresult, Ti(II)Pcs and chlorine substituted singlet complexes are considered aspotential substitutions for the noble Pt-based catalyst for the PEMFCs.

Electronic structure and oxygen reduction on tunable [Ti(IV)Pc]2+and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction