Metal-phthalocyanine functionalized carbon nanotubes as catalyst for the oxygen reduction reaction: A theoretical study

► sp2- and sp3-like chemical attachment of metallophthalocyanines on metallic CNTs. ► The functionalized CNTs preserve their metallic properties. ► ORR catalytic activities of CNT-MPc complexes are consistent with experimental data. ► Multiple stable-spin states of the M-O2 adduct suggest higher ORR rates.