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    Adsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene

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    Type
    Article
    Authors
    Huang, Chieh-Szu
    Murat, Altynbek
    Babar, Vasudeo Pandurang cc
    Montes Muñoz, Enrique cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2018-06-15
    Permanent link to this record
    http://hdl.handle.net/10754/630501
    
    Metadata
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    Abstract
    Two-dimensional materials can be utilized to detect gas molecules in low concentration due to their high surface-to-volume ratios. In this respect, we investigate in the present work recently fabricated borophene, two-dimensional B, which has buckled and line-defective phases. Both are systematically studied for four gas molecules: NH, NO, NO, and CO. In each case, the adsorption energy is found to be high and borophene develops distinct wrinkles. Our results provide a thorough understanding of the interaction between borophene and the gas molecules. An excellent performance of borophene as gas sensor is demonstrated by simulating the material's transport characteristics by means of the nonequilibrium Green's function method.
    Citation
    Huang C-S, Murat A, Babar V, Montes E, Schwingenschlögl U (2018) Adsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene. The Journal of Physical Chemistry C 122: 14665–14670. Available: http://dx.doi.org/10.1021/acs.jpcc.8b03811.
    Sponsors
    The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.8b03811
    Additional Links
    https://pubs.acs.org/doi/10.1021/acs.jpcc.8b03811
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpcc.8b03811
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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