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A Theoretical Insight into a Feasible Strategy of Fabrication of Borophane

Abstract

Borophane, hydrogenated borophene, is an ideal material for nanoelectronics applications because of it’s high stability, excellent mechanic 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 fabrication of borophane, which is 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. The study demonstrates the reaction of hydrogen decomposition on charged borophene to produce borophane is kinetically and thermodynamically feasible. In addition, the modulation of charge state of borophene is feasible and less energy consuming due to its metallic character.

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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, Accepted Manuscript
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    A Theoretical Insight into a Feasible Strategy of Fabrication of Borophane

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

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