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Issue 24, 2018
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Doped boron nitride surfaces: potential metal free bifunctional catalysts for non-aqueous Li–O2 batteries

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Abstract

The development of novel cathode catalysts is crucial for the practical application of lithium–oxygen (Li–O2) batteries. In this paper, we have evaluated the catalytic mechanism and activity of doped hexagonal boron nitride (h-BN) surfaces as cathode catalysts for nonaqueous Li–O2 batteries. From the free energy diagrams it is evident that the CN doped h-BN surface shows the best catalytic activity among the others and this arises due to its considerably lower oxygen reduction reaction (ORR) overpotential and lower oxygen evolution reaction (OER) overpotential. This is due to the weaker binding of the first product (LiO2) and stronger binding with the inserted Li atom. The computations predict that among the considered doped h-BN surfaces, the CN doped h-BN surface can be an efficient metal-free cathode material for nonaqueous Li–O2 batteries.

Graphical abstract: Doped boron nitride surfaces: potential metal free bifunctional catalysts for non-aqueous Li–O2 batteries

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Publication details

The article was received on 26 Apr 2018, accepted on 21 May 2018 and first published on 22 May 2018


Article type: Paper
DOI: 10.1039/C8CP02663G
Phys. Chem. Chem. Phys., 2018,20, 16485-16492

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    Doped boron nitride surfaces: potential metal free bifunctional catalysts for non-aqueous Li–O2 batteries

    C. Chowdhury and A. Datta, Phys. Chem. Chem. Phys., 2018, 20, 16485
    DOI: 10.1039/C8CP02663G

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