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Park, Noejung
Computational Physics & Electronic Structure Lab
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  • Electronic structure calculation, computational physics, computational material science

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An oxygen reduction catalytic process through superoxo adsorption states on n-type doped h-BN: A first-principles study

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Title
An oxygen reduction catalytic process through superoxo adsorption states on n-type doped h-BN: A first-principles study
Author
Shin, DongbinThapa, RanjitPark, Noejung
Issue Date
2015-06
Publisher
ELSEVIER SCIENCE BV
Citation
CURRENT APPLIED PHYSICS, v.15, no.6, pp.727 - 732
Abstract
Dioxygen adsorption and activation on metal-ligand systems are the key elements for biological oxidative metabolisms and also catalyst design for the oxygen reduction reaction (ORR). We show, through first-principles calculations, that similar dioxygen adducts can form on metal-free n-type doped hexagonal boron nitride (h-BN) nanostructures. The density of electron donors determines the charge state of dioxygen, either in superoxo and peroxo, which exactly correlates with the 'end-on' and 'side-on' configurations, respectively. Activated O-2 in the superoxo state shows a better catalytic performance possibly mediating the direct four-electron reduction. The formation of hydrogen peroxide (H2O2) is practically eliminated, and thus we suggest that a surface coated with the n-type doped h-BN can be the basis for an ORR catalyst with increased stability. (C) 2015 Elsevier B.V. All rights reserved.
URI
https://scholarworks.unist.ac.kr/handle/201301/17208
URL
http://www.sciencedirect.com/science/article/pii/S1567173915000826
DOI
10.1016/j.cap.2015.03.005
ISSN
1567-1739
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PHY_Journal Papers
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