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Issue 23, 2018
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A theoretical insight into a feasible strategy for the fabrication of borophane

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Abstract

Borophane, hydrogenated borophene, is an ideal material for nanoelectronic applications because of its high stability and its excellent mechanical and electronic properties. However, the fabrication of borophane has not been realized. Through a comprehensive density functional theoretical study, we propose a novel and feasible strategy for the fabrication of borophane, which is accomplished through an electrochemical method by modulating the charge that the borophene carries to activate hydrogen molecule decomposition on it. Our computational results show that by modulating the charge state of borophene, the energy barrier of H2 dissociation on it can be dramatically reduced to 0.27 eV, and the reaction is exothermic by 2.08 eV. This study demonstrates that the reaction of hydrogen decomposition on charged borophene to produce borophane is kinetically and thermodynamically feasible. In addition, the modulation of the charge state of borophene is feasible and less energy consuming due to its metallic character.

Graphical abstract: A theoretical insight into a feasible strategy for the fabrication of borophane

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Publication details

The article was received on 03 Mar 2018, accepted on 16 May 2018 and first published on 17 May 2018


Article type: Paper
DOI: 10.1039/C8CP01407H
Citation: Phys. Chem. Chem. Phys., 2018,20, 16216-16221
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    A theoretical insight into a feasible strategy for the fabrication of borophane

    G. Qin, A. Du and Q. Sun, Phys. Chem. Chem. Phys., 2018, 20, 16216
    DOI: 10.1039/C8CP01407H

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