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A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction


Koitz, Ralph; Nørskov, Jens K; Studt, Felix (2015). A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction. Physical Chemistry Chemical Physics (PCCP), 17(19):12722-12727.

Abstract

Surfaces that efficiently catalyse the oxygen reduction reaction (ORR) are highly desirable for applications in energy utilization. Here, we computationally investigate the ORR on hexagonal boron nitride (h-BN) supported on Ni, Cu, and Co. We find a significant influence of the metal on the reaction energetics. In particular, h-BN/Cu is predicted to catalyse the ORR with a low overpotential, while on the other substrates the reaction is impeded by the formation of too stable surface hydroxyl species. Our results highlight trends in the reactivity of these heterostructures and may guide further rational design of O2-activating catalysts based on supported h-BN.

Abstract

Surfaces that efficiently catalyse the oxygen reduction reaction (ORR) are highly desirable for applications in energy utilization. Here, we computationally investigate the ORR on hexagonal boron nitride (h-BN) supported on Ni, Cu, and Co. We find a significant influence of the metal on the reaction energetics. In particular, h-BN/Cu is predicted to catalyse the ORR with a low overpotential, while on the other substrates the reaction is impeded by the formation of too stable surface hydroxyl species. Our results highlight trends in the reactivity of these heterostructures and may guide further rational design of O2-activating catalysts based on supported h-BN.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Date:2015
Deposited On:21 Dec 2015 14:06
Last Modified:05 Apr 2016 19:30
Publisher:RSC Publishing
ISSN:1463-9076
Publisher DOI:https://doi.org/10.1039/c5cp01384d
PubMed ID:25904075

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