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Issue 8, 2013
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Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction

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Abstract

The catalytic activity for the oxygen reduction reaction (ORR) of both the pristine and defect-possessing hexagonal boron nitride (h-BN) monolayer and H-terminated nanoribbon have been studied theoretically using density functional theory. It is demonstrated that an inert h-BN monolayer can be functionalized and become catalytically active by nitrogen doping. It is shown that the energetics of adsorption of O2, O, OH, OOH, and H2O on N atom impurities in the h-BN monolayer (NB@h-BN) is quite similar to that known for a Pt(111) surface. The specific mechanism of destructive and cooperative adsorption of ORR intermediates on the surface point defects is discussed. It is demonstrated that accounting for entropy and zero-point energy (ZPE) corrections results in destabilization of the ORR intermediates adsorbed on NB@h-BN, while solvent effects lead to their stabilization. Therefore, entropy, ZPE and solvent effects partly cancel each other and have to be taken into account simultaneously. Analysis of the free energy changes along the ORR pathway allows us to suggest that a N-doped h-BN monolayer can demonstrate catalytic properties for the ORR under the condition that electron transport to the catalytically active center is provided.

Graphical abstract: Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction

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Publication details

The article was received on 20 Aug 2012, accepted on 16 Dec 2012 and first published on 17 Dec 2012


Article type: Paper
DOI: 10.1039/C2CP42907A
Citation: Phys. Chem. Chem. Phys., 2013,15, 2809-2820
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    Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction

    A. Lyalin, A. Nakayama, K. Uosaki and T. Taketsugu, Phys. Chem. Chem. Phys., 2013, 15, 2809
    DOI: 10.1039/C2CP42907A

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