https://doi.org/10.1140/epjd/e2005-00253-y
Side-on O2 interaction with heme-based nanomaterials
Department of Precision Science & Technology and Applied Physics, Osaka University, Suita, Osaka, 565-0871, Japan
Corresponding author: a kasai@dyn.ap.eng.osaka-u.ac.jp
Received:
25
July
2005
Revised:
16
August
2005
Published online:
20
September
2005
We investigate the side-on interaction of O2 with manganese-porphyrin (MnP) and iron-porphyrin (FeP) using ab initio density functional calculations. The MnP–O2 adduct takes a side-on configuration in the sextet state while the FeP–O2 adduct takes it in the singlet state. The O–O bond of the side-on FeP–O2 is weaker than that of the side-on MnP–O2 because of more reactive singlet O2 for the adsorption on the substrate. Moreover, the O2 dissociation barrier on FeP is lower than that on MnP via the side-on O2 adduct. It is energetically comparable to that of the well-known platinum catalyst.
PACS: 68.43.Bc – Ab initio calculations of adsorbate structure and reactions / 82.20.Kh – Potential energy surfaces for chemical reactions / 82.45.Jn – Surface structure, reactivity and catalysis
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2006
