Yufeng Guo and Wanlin Guo. Hydroxylation of a metal-supported hexagonal boron nitride monolayer by oxygen induced water dissociation. Phys. Chem. Chem. Phys.(2015)

Phys. Chem. Chem. Phys
Yufeng Guo and Wanlin Guo
DOI: 10.1039/c5cp02494c
Hydroxylation of a metal-supported hexagonal boron nitride monolayer by oxygen induced water dissociation
State Key Laboratory of Mechanics and Control of Mechanical Structures and MOE
Key Laboratory for Intelligent Nano Materials and Devices, Institute of Nanoscience,
Nanjing University of Aeronautics and Astronautics, Nanjing, 210016, China.
E-mail: yfguo@nuaa.edu.cn; Fax:+ 86-25-84895827; Tel: + 86-25-84890513

Received 29th April 2015,
Accepted 19th May 2015

Abstract
Hydroxylated hexagonal boron nitride (h-BN) nanosheets exhibit potential application in nanocomposites and functional surface coating. Our first-principles calculations reveal possible hydroxylation of a h-BN monolayer on a Ni substrate by surface O adatom induced spontaneo us dissociation of water molecules. Here one H atom is
split from a water molecule by bonding with the O adatom on the B atom and the resulting O–H radical then bonds with an adjacent B atom, which leads to two hydroxyl groups formed on h-BN/Ni. Hydroxylation slightly influences the electronic properties of a Ni-supported h- BN layer. Similar water dissociation and hydroxylation
can occur on the surface of O functionalized h-BN/Cu depending on the O adsorption configuration. Metal substrates play an important catalytic role in enhancing the chemical reactivity of O adatoms on h-BN with water molecules through transferring additional charges to them.

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