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Issue 5, 2017
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A novel mechanism of spin-orientation dependence of O2 reactivity from first principles methods

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Abstract

A new mechanism beyond charge transfer, spin-orientation dependence of O2 reactivity on a ferromagnetic surface, is presented using first-principles methods. O2 favors the anti-parallel configuration at the transition state and a parallel configuration at distances above and below it. This suggests coupling and is found to originate from the unquenched spin moment of O2.

Graphical abstract: A novel mechanism of spin-orientation dependence of O2 reactivity from first principles methods

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Publication details

The article was received on 02 Jun 2016, accepted on 24 Aug 2016 and first published on 25 Aug 2016


Article type: Communication
DOI: 10.1039/C6CY01198E
Citation: Catal. Sci. Technol., 2017,7, 1040-1044
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    A novel mechanism of spin-orientation dependence of O2 reactivity from first principles methods

    M. C. S. Escaño and H. Kasai, Catal. Sci. Technol., 2017, 7, 1040
    DOI: 10.1039/C6CY01198E

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