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Issue 34, 2017
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First principles study of oxygen molecule interaction with the graphitic active sites of a boron-doped pyrolyzed Fe–N–C catalyst

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Abstract

We study the adsorption and the dissociation of O2 molecules on the active sites of a boron-doped pyrolyzed Fe–N–C catalyst using density functional theory. Initially, we determine the possible structure of the FeN4 active site of the pyrolyzed Fe–N–C catalyst doped with a boron atom by considering the presence of a nitrogen atom as a metal-free site. The most stable configuration of the structure occurs when the boron and nitrogen atoms coalesce with the FeN4 site forming a complex site. This structure has higher stability compared to the undoped FeN4 site. The doped FeN4 possesses the unique ability to adsorb an oxygen molecule in a side-on mode due to the presence of the boron–nitrogen pair acting as a supporting site. One O atom of the O2 molecule sticks strongly to the top of the iron atom, while the other binds with the boron atom. This O2 side-on adsorption stretches the O–O bond length by 15%. Furthermore, the examined catalyst surface can dissociate the oxygen molecule easily with only half the energy barrier of the undoped FeN4 structure.

Graphical abstract: First principles study of oxygen molecule interaction with the graphitic active sites of a boron-doped pyrolyzed Fe–N–C catalyst

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Article information


Submitted
13 Apr 2017
Accepted
12 Aug 2017
First published
15 Aug 2017

Phys. Chem. Chem. Phys., 2017,19, 23497-23504
Article type
Paper

First principles study of oxygen molecule interaction with the graphitic active sites of a boron-doped pyrolyzed Fe–N–C catalyst

A. K. Fajrial, A. G. Saputro, M. K. Agusta, F. Rusydi, Nugraha and H. K. Dipojono, Phys. Chem. Chem. Phys., 2017, 19, 23497
DOI: 10.1039/C7CP02390A

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