A first principles investigation on the interaction of oxomolybdenum porphyrin with Q2 - Oxomolybdenum porphyrin as a catalyst for oxygen reduction

Authors

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

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

e-Journal of Surface Science and Nanotechnology

Volume

4

First Page

630

Last Page

635

Publication Date

10-17-2006

Abstract

We investigated the interaction of oxomolybdenum porpyhrin (MoO(por)) with 0% 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. © 2006 The Surface Science Society of Japan.

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Digitial Object Identifier (DOI)

10.1380/ejssnt.2006.630

Recommended Citation

Kubota, Y., Dy, E. S., Nakanishi, H., Kasai, H., & Diño, W. (2006). A first principles investigation on the interaction of oxomolybdenum porphyrin with Q2 - Oxomolybdenum porphyrin as a catalyst for oxygen reduction. e-Journal of Surface Science and Nanotechnology, 4, 630-635. https://doi.org/10.1380/ejssnt.2006.630

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