e-Journal of Surface Science and Nanotechnology
Online ISSN : 1348-0391
ISSN-L : 1348-0391
Regular Papers
A first principles investigation on the interaction of oxomolybdenum porphyrin with O2 — Oxomolybdenum porphyrin as a catalyst for oxygen reduction —
Yoshiyuki KubotaEben Sy DyHiroshi NakanishiHideaki KasaiWilson Agerico Diño
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2006 Volume 4 Pages 630-635

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Abstract

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]

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この記事はクリエイティブ・コモンズ [表示 4.0 国際]ライセンスの下に提供されています。
https://creativecommons.org/licenses/by/4.0/deed.ja
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