A first principles investigation on the interaction of oxomolybdenum porphyrin with O2  — Oxomolybdenum porphyrin as a catalyst for oxygen reduction —

Yoshiyuki Kubota; Eben Sy Dy; Hiroshi Nakanishi; Hideaki Kasai; Wilson Agerico Diño

doi:10.1380/ejssnt.2006.630

Regular Papers

A first principles investigation on the interaction of oxomolybdenum porphyrin with O₂ — Oxomolybdenum porphyrin as a catalyst for oxygen reduction —

Yoshiyuki Kubota, Eben Sy Dy, Hiroshi Nakanishi, Hideaki Kasai, Wilson Agerico Diño

著者情報

キーワード: Density functional calculations, Oxygen, Oxomolybdenum porphyrin, side-on, end-on

ジャーナルフリー

2006 年 4 巻 p. 630-635

DOI https://doi.org/10.1380/ejssnt.2006.630

詳細

抄録

We investigated the interaction of oxomolybdenum porpyhrin (MoO(por)) with O₂ by using first principles calculations. Our calculations indicate that the adsorbed O₂ on MoO(por) does not take an end-on configuration, but a side-on configuration to become more stable. These results can be understood from the differences in the molecular orbital energies and the valence electron densities. The geometric parameters of MoO(por) and MoO(por)(O₂) with a side-on configuration of O₂ are in good agreement with experimental results. [DOI: 10.1380/ejssnt.2006.630]

責任著者(Corresponding author)

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