Issue 5, 2017

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

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

Supplementary files

Article information

Article type
Communication
Submitted
02 Jun 2016
Accepted
24 Aug 2016
First published
25 Aug 2016

Catal. Sci. Technol., 2017,7, 1040-1044

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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