Issue 16, 2012
From the journal:

Physical Chemistry Chemical Physics

Oxidation of a two-dimensional hexagonal boron nitride monolayer: a first-principles study†

Yu Zhao,a   Xiaojun Wu,*b   Jinlong Yang*c  and  Xiao Cheng Zeng*a  

* Corresponding authors

a Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588
E-mail: xzeng1@unl.edu
Tel: 1-402-472-9894

b CAS Key Lab of Materials for Energy Conversion, Department of Material Sciences and Engineering and Hefei National Lab for Physical Science at the Microscale, University of Science and Technology of China, Hefei, China
E-mail: xjwu@ustc.edu.cn
Fax: 86-551-3602969
Tel: 86-551-3607915

c Hefei National Lab for Physical Science at the Microscale, University of Science and Technology of China, Hefei, China
E-mail: jlyang@ustc.edu.cn
Fax: 86-551-3602969
Tel: 86-551-3606408

Abstract

Two-dimensional (2D) hexagonal boron-nitride oxide (h-BNO) is a structural analogue of graphene oxide. Motivated by recent experimental studies of graphene oxide, we have investigated the chemical oxidation of 2D h-BN sheet and the associated electronic properties of h-BNO. Particular emphasis has been placed on the most favorable site(s) for chemisorption of atomic oxygen, and on the migration barrier for an oxygen atom hopping to the top, bridge, or hollow site on the h-BN surface, as well as the most likely pathway for the dissociation of an oxygen molecule on the h-BN surface. We find that when an oxygen atom migrates on the h-BN surface, it is most likely to be over an N atom, but confined by three neighbor B atoms (forming a triangle ring). In general, chemisorption of an oxygen atom will stretch the B–N bond, and under certain conditions may even break the B–N bond. Depending on the initial location of the first chemisorbed O atom, subsequent oxidation tends to form an O domain or O chain on the h-BN sheet. The latter may lead to a synthetic strategy for the unzipping of the h-BN sheet along a zigzag direction. A better understanding of the oxidation of h-BN sheet has important implications for tailoring the properties of the h-BN sheet for applications.

Graphical abstract: Oxidation of a two-dimensional hexagonal boron nitride monolayer: a first-principles study

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Article information

DOI
https://doi.org/10.1039/C2CP40081B
Article type
Paper
Submitted
10 Jan 2012
Accepted
16 Feb 2012
First published
17 Feb 2012

Phys. Chem. Chem. Phys., 2012,14, 5545-5550

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Oxidation of a two-dimensional hexagonal boron nitride monolayer: a first-principles study

Y. Zhao, X. Wu, J. Yang and X. C. Zeng, Phys. Chem. Chem. Phys., 2012, 14, 5545 DOI: 10.1039/C2CP40081B

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